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MQ7 : Summary
Code ![](/pdbe/static/images/help.png)
|
MQ7
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
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MENAQUINONE-7
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
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C46 H64 O2
|
Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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648.999 Da
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SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
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 ![](/pdbe/static/images/help.png) | 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 ![](/pdbe/static/images/help.png) | RAKQPZMEYJZGPI-LJWNYQGCSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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112 (48 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
1999-07-08
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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|
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
MQ7 : Used in PDB Entries
Total Number of PDB Entries: 36
|