Chemical Components in the PDB

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MQ7 : Summary

Code

MQ7

One-letter code

X

Molecule name

MENAQUINONE-7

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-3-methylnaphthalene-1,4-dione
OpenEye OEToolkits 1.5.0 2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-3-methyl-naphthalene-1,4-dione

Formula

C46 H64 O2

Formal charge

0

Molecular weight

648.999 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1c(cccc1)C(=O)C(=C2C)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C
SMILES CACTVS 3.341 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O
SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(=O)c2ccccc2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
Canonical SMILES CACTVS 3.341 CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CC1=C(C)C(=O)c2ccccc2C1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(=O)c2ccccc2C1=O)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C

IUPAC InChI

InChI=1S/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+

IUPAC InChI key

RAKQPZMEYJZGPI-LJWNYQGCSA-N
MQ7

wwPDB Information

Atom count

112 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



MQ7 : Atoms of Molecule

Total Number of Atoms: 112
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 1.726 -1.701 -11.173
2 O1 O O1 N N N 0 2.456 -2.661 -11.319
3 C2 C C2 N N N 0 0.353 -1.885 -10.668
4 C2M C C2M N N N 0 -0.137 -3.27 -10.335
5 C3 C C3 N N N 0 -0.465 -0.837 -10.501
6 C4 C C4 N N N 0 -0.018 0.531 -10.823
7 O4 O O4 N N N 0 -0.774 1.47 -10.672
8 C5 C C5 N Y N 0 1.353 0.756 -11.326
9 C6 C C6 N Y N 0 1.8 2.036 -11.632
10 C7 C C7 N Y N 0 3.089 2.22 -12.108
11 C8 C C8 N Y N 0 3.933 1.139 -12.28
12 C9 C C9 N Y N 0 3.502 -0.143 -11.979
13 C10 C C10 N Y N 0 2.212 -0.343 -11.501
14 C11 C C11 N N N 0 -1.862 -1.06 -9.984
15 C12 C C12 N N N 0 -1.859 -0.98 -8.479
16 C13 C C13 N N N 0 -2.67 -0.154 -7.865
17 C14 C C14 N N N 0 -3.681 0.635 -8.656
18 C15 C C15 N N N 0 -2.592 0.005 -6.369
19 C16 C C16 N N N 0 -1.606 1.123 -6.026
20 C17 C C17 N N N 0 -1.528 1.283 -4.53
21 C18 C C18 N N N 0 -0.368 1.222 -3.924
22 C19 C C19 N N N 0 0.899 1.117 -4.732
23 C20 C C20 N N N 0 -0.301 1.256 -2.419
24 C21 C C21 N N N 0 -0.374 -0.17 -1.872
25 C22 C C22 N N N 0 -0.307 -0.135 -0.367
26 C23 C C23 N N N 0 -1.251 -0.701 0.343
27 C24 C C24 N N N 0 -2.465 -1.277 -0.339
28 C25 C C25 N N N 0 -1.123 -0.775 1.842
29 C26 C C26 N N N 0 -1.751 0.47 2.47
30 C27 C C27 N N N 0 -1.623 0.396 3.97
31 C28 C C28 N N N 0 -1.047 1.371 4.627
32 C29 C C29 N N N 0 -0.613 2.617 3.899
33 C30 C C30 N N N 0 -0.817 1.247 6.111
34 C31 C C31 N N N 0 0.55 0.611 6.365
35 C32 C C32 N N N 0 0.779 0.487 7.849
36 C33 C C33 N N N 0 1.076 -0.677 8.371
37 C34 C C34 N N N 0 1.299 -1.869 7.476
38 C35 C C35 N N N 0 1.193 -0.824 9.866
39 C36 C C36 N N N 0 -0.17 -1.196 10.451
40 C37 C C37 N N N 0 -0.053 -1.343 11.946
41 C38 C C38 N N N 0 -0.842 -0.658 12.736
42 C39 C C39 N N N 0 -1.949 0.18 12.151
43 C40 C C40 N N N 0 -0.643 -0.709 14.229
44 C41 C C41 N N N 0 0.321 0.399 14.653
45 C42 C C42 N N N 0 0.52 0.348 16.146
46 C43 C C43 N N N 0 1.729 0.264 16.643
47 C44 C C44 N N N 0 1.923 0.087 18.127
48 C45 C C45 N N N 0 2.926 0.344 15.731
49 H2M1 H 1H2M N N N 0 0.655 -3.993 -10.53
50 H2M2 H 2H2M N N N 0 -0.416 -3.313 -9.282
51 H2M3 H 3H2M N N N 0 -1.004 -3.507 -10.951
52 H6 H H6 N N N 0 1.145 2.884 -11.499
53 H7 H H7 N N N 0 3.436 3.214 -12.345
54 H8 H H8 N N N 0 4.935 1.295 -12.651
55 H9 H H9 N N N 0 4.166 -0.983 -12.115
56 H111 H 1H11 N N N 0 -2.212 -2.045 -10.295
57 H112 H 2H11 N N N 0 -2.526 -0.295 -10.387
58 H12 H H12 N N N 0 -1.189 -1.604 -7.906
59 H141 H 1H14 N N N 0 -4.321 1.193 -7.973
60 H142 H 2H14 N N N 0 -3.162 1.329 -9.317
61 H143 H 3H14 N N N 0 -4.29 -0.045 -9.25
62 H151 H 1H15 N N N 0 -2.253 -0.928 -5.921
63 H152 H 2H15 N N N 0 -3.578 0.258 -5.979
64 H161 H 1H16 N N N 0 -1.945 2.057 -6.474
65 H162 H 2H16 N N N 0 -0.62 0.87 -6.416
66 H17 H H17 N N N 0 -2.428 1.448 -3.957
67 H191 H 1H19 N N N 0 0.943 1.939 -5.447
68 H192 H 2H19 N N N 0 1.76 1.168 -4.066
69 H193 H 3H19 N N N 0 0.91 0.168 -5.268
70 H201 H 1H20 N N N 0 -1.138 1.837 -2.031
71 H202 H 2H20 N N N 0 0.635 1.718 -2.107
72 H211 H 1H21 N N N 0 0.462 -0.75 -2.26
73 H212 H 2H21 N N N 0 -1.311 -0.631 -2.184
74 H22 H H22 N N N 0 0.518 0.355 0.125
75 H241 H 1H24 N N N 0 -2.165 -2.115 -0.968
76 H242 H 2H24 N N N 0 -3.175 -1.623 0.412
77 H243 H 3H24 N N N 0 -2.934 -0.51 -0.955
78 H251 H 1H25 N N N 0 -0.069 -0.827 2.115
79 H252 H 2H25 N N N 0 -1.638 -1.664 2.207
80 H261 H 1H26 N N N 0 -2.805 0.522 2.197
81 H262 H 2H26 N N N 0 -1.237 1.359 2.105
82 H27 H H27 N N N 0 -2.007 -0.461 4.503
83 H291 H 1H29 N N N 0 -1.489 3.127 3.497
84 H292 H 2H29 N N N 0 -0.093 3.28 4.591
85 H293 H 3H29 N N N 0 0.056 2.347 3.083
86 H301 H 1H30 N N N 0 -1.596 0.622 6.548
87 H302 H 2H30 N N N 0 -0.848 2.237 6.568
88 H311 H 1H31 N N N 0 1.328 1.236 5.928
89 H312 H 2H31 N N N 0 0.58 -0.378 5.908
90 H32 H H32 N N N 0 0.699 1.358 8.482
91 H341 H 1H34 N N N 0 2.171 -1.692 6.847
92 H342 H 2H34 N N N 0 1.466 -2.755 8.088
93 H343 H 3H34 N N N 0 0.422 -2.02 6.848
94 H351 H 1H35 N N N 0 1.529 0.117 10.299
95 H352 H 2H35 N N N 0 1.914 -1.608 10.098
96 H361 H 1H36 N N N 0 -0.506 -2.138 10.018
97 H362 H 2H36 N N N 0 -0.891 -0.412 10.218
98 H37 H H37 N N N 0 0.681 -2.014 12.366
99 H391 H 1H39 N N N 0 -2.578 -0.44 11.514
100 H392 H 2H39 N N N 0 -2.55 0.601 12.957
101 H393 H 3H39 N N N 0 -1.518 0.988 11.56
102 H401 H 1H40 N N N 0 -0.227 -1.678 14.507
103 H402 H 2H40 N N N 0 -1.601 -0.568 14.728
104 H411 H 1H41 N N N 0 -0.094 1.368 14.375
105 H412 H 2H41 N N N 0 1.279 0.258 14.153
106 H42 H H42 N N N 0 -0.333 0.381 16.806
107 H441 H 1H44 N N N 0 2.989 0.038 18.351
108 H442 H 2H44 N N N 0 1.48 0.931 18.654
109 H443 H 3H44 N N N 0 1.441 -0.835 18.449
110 H451 H 1H45 N N N 0 2.874 1.26 15.143
111 H452 H 2H45 N N N 0 3.838 0.346 16.328
112 H453 H 3H45 N N N 0 2.931 -0.516 15.062



MQ7 : Chemical Bonds

Total Number of Bonds: 113
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 O1 C O doub 1.21 N N
2 C1 C2 C C sing 1.47 N N
3 C1 C10 C C sing 1.48 N N
4 C2 C2M C C sing 1.51 N N
5 C2 C3 C C doub 1.34 N N
6 C2M H2M1 C H sing 1.09 N N
7 C2M H2M2 C H sing 1.09 N N
8 C2M H2M3 C H sing 1.09 N N
9 C3 C4 C C sing 1.47 N N
10 C3 C11 C C sing 1.51 N N
11 C4 O4 C O doub 1.21 N N
12 C4 C5 C C sing 1.48 N N
13 C5 C6 C C doub 1.39 N Y
14 C5 C10 C C sing 1.41 N Y
15 C6 C7 C C sing 1.39 N Y
16 C6 H6 C H sing 1.08 N N
17 C7 C8 C C doub 1.38 N Y
18 C7 H7 C H sing 1.08 N N
19 C8 C9 C C sing 1.39 N Y
20 C8 H8 C H sing 1.08 N N
21 C9 C10 C C doub 1.39 N Y
22 C9 H9 C H sing 1.08 N N
23 C11 C12 C C sing 1.51 N N
24 C11 H111 C H sing 1.09 N N
25 C11 H112 C H sing 1.09 N N
26 C12 C13 C C doub 1.31 E N
27 C12 H12 C H sing 1.08 N N
28 C13 C14 C C sing 1.51 N N
29 C13 C15 C C sing 1.51 N N
30 C14 H141 C H sing 1.09 N N
31 C14 H142 C H sing 1.09 N N
32 C14 H143 C H sing 1.09 N N
33 C15 C16 C C sing 1.53 N N
34 C15 H151 C H sing 1.09 N N
35 C15 H152 C H sing 1.09 N N
36 C16 C17 C C sing 1.51 N N
37 C16 H161 C H sing 1.09 N N
38 C16 H162 C H sing 1.09 N N
39 C17 C18 C C doub 1.31 E N
40 C17 H17 C H sing 1.08 N N
41 C18 C19 C C sing 1.51 N N
42 C18 C20 C C sing 1.51 N N
43 C19 H191 C H sing 1.09 N N
44 C19 H192 C H sing 1.09 N N
45 C19 H193 C H sing 1.09 N N
46 C20 C21 C C sing 1.53 N N
47 C20 H201 C H sing 1.09 N N
48 C20 H202 C H sing 1.09 N N
49 C21 C22 C C sing 1.51 N N
50 C21 H211 C H sing 1.09 N N
51 C21 H212 C H sing 1.09 N N
52 C22 C23 C C doub 1.31 E N
53 C22 H22 C H sing 1.08 N N
54 C23 C24 C C sing 1.51 N N
55 C23 C25 C C sing 1.51 N N
56 C24 H241 C H sing 1.09 N N
57 C24 H242 C H sing 1.09 N N
58 C24 H243 C H sing 1.09 N N
59 C25 C26 C C sing 1.53 N N
60 C25 H251 C H sing 1.09 N N
61 C25 H252 C H sing 1.09 N N
62 C26 C27 C C sing 1.51 N N
63 C26 H261 C H sing 1.09 N N
64 C26 H262 C H sing 1.09 N N
65 C27 C28 C C doub 1.31 E N
66 C27 H27 C H sing 1.08 N N
67 C28 C29 C C sing 1.51 N N
68 C28 C30 C C sing 1.51 N N
69 C29 H291 C H sing 1.09 N N
70 C29 H292 C H sing 1.09 N N
71 C29 H293 C H sing 1.09 N N
72 C30 C31 C C sing 1.53 N N
73 C30 H301 C H sing 1.09 N N
74 C30 H302 C H sing 1.09 N N
75 C31 C32 C C sing 1.51 N N
76 C31 H311 C H sing 1.09 N N
77 C31 H312 C H sing 1.09 N N
78 C32 C33 C C doub 1.31 E N
79 C32 H32 C H sing 1.08 N N
80 C33 C34 C C sing 1.51 N N
81 C33 C35 C C sing 1.51 N N
82 C34 H341 C H sing 1.09 N N
83 C34 H342 C H sing 1.09 N N
84 C34 H343 C H sing 1.09 N N
85 C35 C36 C C sing 1.53 N N
86 C35 H351 C H sing 1.09 N N
87 C35 H352 C H sing 1.09 N N
88 C36 C37 C C sing 1.51 N N
89 C36 H361 C H sing 1.09 N N
90 C36 H362 C H sing 1.09 N N
91 C37 C38 C C doub 1.31 E N
92 C37 H37 C H sing 1.08 N N
93 C38 C39 C C sing 1.51 N N
94 C38 C40 C C sing 1.51 N N
95 C39 H391 C H sing 1.09 N N
96 C39 H392 C H sing 1.09 N N
97 C39 H393 C H sing 1.09 N N
98 C40 C41 C C sing 1.53 N N
99 C40 H401 C H sing 1.09 N N
100 C40 H402 C H sing 1.09 N N
101 C41 C42 C C sing 1.51 N N
102 C41 H411 C H sing 1.09 N N
103 C41 H412 C H sing 1.09 N N
104 C42 C43 C C doub 1.31 N N
105 C42 H42 C H sing 1.08 N N
106 C43 C44 C C sing 1.51 N N
107 C43 C45 C C sing 1.51 N N
108 C44 H441 C H sing 1.09 N N
109 C44 H442 C H sing 1.09 N N
110 C44 H443 C H sing 1.09 N N
111 C45 H451 C H sing 1.09 N N
112 C45 H452 C H sing 1.09 N N
113 C45 H453 C H sing 1.09 N N



MQ7 : Used in PDB Entries

Total Number of PDB Entries: 36
Ligand Code PDB Entry ID Type Total Distinct
MQ7 1l0v Open in New Window Bound ligand 4 1
MQ7 1prc Open in New Window Bound ligand 1 1
MQ7 1r2c Open in New Window Bound ligand 1 1
MQ7 2b76 Open in New Window Bound ligand 2 1
MQ7 2jbl Open in New Window Bound ligand 1 1
MQ7 2prc Open in New Window Bound ligand 1 1
MQ7 2vpw Open in New Window Bound ligand 2 1
MQ7 2wjm Open in New Window Bound ligand 1 1
MQ7 2wjn Open in New Window Bound ligand 1 1
MQ7 2x5u Open in New Window Bound ligand 1 1
MQ7 2x5v Open in New Window Bound ligand 1 1
MQ7 3prc Open in New Window Bound ligand 1 1
MQ7 4ac5 Open in New Window Bound ligand 1 1
MQ7 4cas Open in New Window Bound ligand 1 1
MQ7 4kx6 Open in New Window Bound ligand 2 1
MQ7 5m7j Open in New Window Bound ligand 1 1
MQ7 5m7k Open in New Window Bound ligand 1 1
MQ7 5m7l Open in New Window Bound ligand 1 1
MQ7 5nj4 Open in New Window Bound ligand 1 1
MQ7 5o4c Open in New Window Bound ligand 1 1
MQ7 5o64 Open in New Window Bound ligand 1 1
MQ7 5prc Open in New Window Bound ligand 1 1
MQ7 5xmj Open in New Window Bound ligand 1 1
MQ7 6kob Open in New Window Bound ligand 2 1
MQ7 6prc Open in New Window Bound ligand 1 1
MQ7 6zhw Open in New Window Bound ligand 1 1
MQ7 6zi4 Open in New Window Bound ligand 1 1
MQ7 6zi5 Open in New Window Bound ligand 1 1
MQ7 6zi6 Open in New Window Bound ligand 1 1
MQ7 6zi9 Open in New Window Bound ligand 1 1
MQ7 6zia Open in New Window Bound ligand 1 1
MQ7 6zid Open in New Window Bound ligand 1 1
MQ7 7koe Open in New Window Bound ligand 2 1
MQ7 7prc Open in New Window Bound ligand 1 1
MQ7 7q7p Open in New Window Bound ligand 1 1
MQ7 8q4h Open in New Window Bound ligand 2 1