Chemical Components in the PDB

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OM7 : Summary

Code

OM7

One-letter code

X

Molecule name

(2R,6S,12Z,13aS,14aR,16aS)-6-[(N-acetyl-L-isoleucyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-N-[(1-methylcyclo propyl)sulfonyl]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacycl opentadecine-14a(5H)-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,6S,12Z,13aS,14aR,16aS)-6-[(N-acetyl-L-isoleucyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-N-[(1-methylcyclopropyl)sulfonyl]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide
OpenEye OEToolkits 2.0.7 (1~{S},4~{R},6~{S},7~{Z},14~{S},18~{R})-14-[[(2~{S},3~{S})-2-acetamido-3-methyl-pentanoyl]amino]-18-(7-methoxy-3-methyl-quinoxalin-2-yl)oxy-~{N}-(1-methylcyclopropyl)sulfonyl-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-ene-4-carboxamide

Formula

C40 H55 N7 O9 S

Formal charge

0

Molecular weight

809.971 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C6(N3C(CC(Oc2c(nc1c(cc(OC)cc1)n2)C)C3)C(NC5(C(NS(C4(C)CC4)(=O)=O)=O)C(C5)C=CCCCCCC6NC(C(NC(C)=O)C(CC)C)=O)=O)=O
SMILES CACTVS 3.385 CC[CH](C)[CH](NC(C)=O)C(=O)N[CH]1CCCCCC=C[CH]2C[C]2(NC(=O)[CH]3C[CH](CN3C1=O)Oc4nc5cc(OC)ccc5nc4C)C(=O)N[S](=O)(=O)C6(C)CC6
SMILES OpenEye OEToolkits 2.0.7 CCC(C)C(C(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)Oc4c(nc5ccc(cc5n4)OC)C)C(=O)NS(=O)(=O)C6(CC6)C)NC(=O)C
Canonical SMILES CACTVS 3.385 CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)Oc4nc5cc(OC)ccc5nc4C)C(=O)N[S](=O)(=O)C6(C)CC6
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@H](C)[C@@H](C(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)Oc4c(nc5ccc(cc5n4)OC)C)C(=O)NS(=O)(=O)C6(CC6)C)NC(=O)C

IUPAC InChI

InChI=1S/C40H55N7O9S/c1-7-23(2)33(42-25(4)48)35(50)43-30-14-12-10-8-9-11-13-26-21-40(26,38(52)46-57(53,54)39(5)17-18-39)45-34(49)32-20-28(22-47(32)37(30)51)56-36-24(3)41-29-16-15-27(55-6)19-31(29)44-36/h11,13,15-16,19,23,26,28,30,32-33H,7-10,12,14,17-18,20-22H2,1-6H3,(H,42,48)(H,43,50)(H,45,49)(H,46,52)/b13-11-/t23-,26+,28+,30-,32-,33-,40+/m0/s1

IUPAC InChI key

YXHBAPZQSVEYEM-OGCRZQBGSA-N
OM7

wwPDB Information

Atom count

112 (57 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-28

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



OM7 : 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 C10 C C1 N N N 0 -29.473 -0.714 -6.016
2 C17 C C2 N N N 0 -29.876 -2.838 -8.006
3 C21 C C3 N Y N 0 -25.512 -1.318 0.532
4 C22 C C4 N Y N 0 -25.79 -0.028 1.278
5 C24 C C5 N Y N 0 -27.435 0.67 -0.543
6 C26 C C6 N Y N 0 -23.778 -2.074 2.425
7 C28 C C7 N Y N 0 -25.059 0.263 2.628
8 C02 C C9 N N N 0 -26.239 -1.737 -3.991
9 C03 C C10 R N N 0 -27.261 -2.055 -3.247
10 C04 C C11 N N N 0 -28.441 -2.399 -4.366
11 C06 C C12 N N N 0 -26.537 -0.605 -6.312
12 C09 C C13 R N N 0 -25.793 1.006 -8.205
13 C11 C C14 S N N 0 -30.853 -1.409 -6.107
14 C14 C C15 N N N 0 -32.721 -0.49 -4.61
15 C16 C C16 N N N 0 -31.074 -1.95 -7.511
16 C19 C C17 N Y N 0 -27.141 -0.653 -1.295
17 C25 C C18 N Y N 0 -24.501 -2.357 1.098
18 C27 C C19 N Y N 0 -24.059 -0.764 3.19
19 C30 C C20 N N N 0 -22.854 -4.254 2.266
20 C31 C C21 N N N 0 -28.437 1.685 -1.119
21 C32 C C22 N N N 0 -24.557 0.271 -8.786
22 C38 C C23 N N N 0 -21.732 -2.704 -7.682
23 C39 C C24 N N N 0 -20.274 -3.076 -7.95
24 C40 C C25 N N N 0 -20.627 -2.168 -6.767
25 C41 C C26 N N N 0 -22.621 -3.816 -7.086
26 C42 C C27 S N N 0 -26.812 1.184 -9.347
27 C43 C C28 N N N 0 -26.951 0.627 -10.785
28 C44 C C29 N N N 0 -27.895 -0.267 -11.144
29 C45 C C30 N N N 0 -28.932 -0.859 -10.155
30 C46 C C31 N N N 0 -28.922 -2.407 -10.333
31 C47 C C32 N N N 0 -25.934 2.363 -8.903
32 C48 C C33 N N N 0 -30.081 -3.076 -9.537
33 C49 C C34 S N N 0 -33.824 0.583 -4.46
34 C51 C C35 S N N 0 -33.643 1.56 -3.282
35 C52 C C36 N N N 0 -32.344 1.367 -2.464
36 C53 C C37 N N N 0 -34.825 1.469 -2.316
37 C54 C C38 N N N 0 -31.734 2.76 -2.143
38 C55 C C39 N N N 0 -35.7 -0.556 -5.708
39 C57 C C40 N N N 0 -37.035 -1.339 -5.73
40 N05 N N1 N N N 0 -28.398 -1.293 -5.128
41 N08 N N2 N N N 0 -26.127 0.735 -6.791
42 N13 N N3 N N N 0 -31.907 -0.444 -5.857
43 O07 O O1 N N N 0 -26.595 -1.533 -7.055
44 C01 C C8 S N N 0 -26.937 -0.708 -4.971
45 N20 N N4 N Y N 0 -26.192 -1.612 -0.75
46 N23 N N5 N Y N 0 -26.758 0.954 0.724
47 N33 N N6 N N N 0 -23.81 -0.743 -8.036
48 N50 N N7 N N N 0 -35.086 -0.15 -4.43
49 O12 O O2 N N N 0 -29.249 0.275 -6.643
50 O15 O O3 N N N 0 -32.528 -1.319 -3.774
51 O18 O O4 N N N 0 -27.804 -0.926 -2.528
52 O29 O O5 N N N 0 -22.863 -3.013 2.939
53 O34 O O6 N N N 0 -24.185 0.528 -9.888
54 O36 O O7 N N N 0 -21.469 -0.48 -9.257
55 O37 O O8 N N N 0 -22.848 -2.091 -10.093
56 O56 O O9 N N N 0 -35.167 -0.273 -6.732
57 S35 S S1 N N N 0 -22.462 -1.472 -8.821
58 H171 H H1 N N N 0 -29.873 -3.8 -7.472
59 H172 H H2 N N N 0 -28.923 -2.318 -7.83
60 H281 H H3 N N N 0 -25.254 1.18 3.164
61 H011 H H4 N N N 0 -26.991 0.277 -4.484
62 H022 H H5 N N N 0 -25.837 -2.608 -4.529
63 H021 H H6 N N N 0 -25.436 -1.265 -3.405
64 H031 H H7 N N N 0 -27.108 -2.93 -2.599
65 H041 H H8 N N N 0 -29.425 -2.525 -3.891
66 H251 H H13 N N N 0 -24.308 -3.274 0.561
67 H042 H H9 N N N 0 -28.197 -3.3 -4.947
68 H111 H H10 N N N 0 -30.897 -2.233 -5.379
69 H162 H H11 N N N 0 -31.194 -1.102 -8.201
70 H161 H H12 N N N 0 -31.99 -2.559 -7.515
71 H271 H H14 N N N 0 -23.552 -0.567 4.123
72 H301 H H15 N N N 0 -22.114 -4.92 2.734
73 H303 H H16 N N N 0 -23.852 -4.713 2.33
74 H302 H H17 N N N 0 -22.59 -4.096 1.21
75 H313 H H18 N N N 0 -28.511 2.551 -0.445
76 H311 H H19 N N N 0 -28.092 2.019 -2.109
77 H312 H H20 N N N 0 -29.425 1.211 -1.216
78 H392 H H21 N N N 0 -19.927 -4.104 -7.77
79 H391 H H22 N N N 0 -19.753 -2.661 -8.825
80 H402 H H23 N N N 0 -20.534 -2.544 -5.738
81 H401 H H24 N N N 0 -20.36 -1.101 -6.793
82 H412 H H25 N N N 0 -22.015 -4.458 -6.43
83 H411 H H26 N N N 0 -23.436 -3.361 -6.504
84 H413 H H27 N N N 0 -23.046 -4.421 -7.9
85 H421 H H28 N N N 0 -27.816 1.303 -8.914
86 H431 H H29 N N N 0 -26.258 0.971 -11.538
87 H441 H H30 N N N 0 -27.93 -0.587 -12.175
88 H451 H H31 N N N 0 -28.657 -0.598 -9.122
89 H452 H H32 N N N 0 -29.933 -0.462 -10.379
90 H461 H H33 N N N 0 -29.036 -2.646 -11.401
91 H462 H H34 N N N 0 -27.962 -2.803 -9.969
92 H471 H H35 N N N 0 -25.132 2.728 -9.561
93 H472 H H36 N N N 0 -26.384 3.212 -8.368
94 H482 H H37 N N N 0 -31.04 -2.637 -9.85
95 H531 H H43 N N N 0 -34.675 2.174 -1.485
96 H481 H H38 N N N 0 -30.088 -4.157 -9.741
97 H491 H H39 N N N 0 -33.807 1.186 -5.38
98 H511 H H40 N N N 0 -33.626 2.579 -3.695
99 H522 H H41 N N N 0 -32.574 0.84 -1.526
100 H521 H H42 N N N 0 -31.624 0.776 -3.049
101 H533 H H44 N N N 0 -35.754 1.723 -2.848
102 H532 H H45 N N N 0 -34.897 0.445 -1.92
103 H542 H H46 N N N 0 -30.809 2.631 -1.561
104 H541 H H47 N N N 0 -31.506 3.285 -3.082
105 H543 H H48 N N N 0 -32.455 3.35 -1.559
106 H571 H H49 N N N 0 -37.326 -1.539 -6.772
107 H573 H H50 N N N 0 -36.91 -2.292 -5.195
108 H572 H H51 N N N 0 -37.818 -0.742 -5.239
109 H081 H H52 N N N 0 -26.074 1.485 -6.132
110 H131 H H53 N N N 0 -32.091 0.267 -6.536
111 H331 H H54 N N N 0 -24.073 -1.001 -7.106
112 H501 H H55 N N N 0 -35.526 -0.373 -3.56



OM7 : Chemical Bonds

Total Number of Bonds: 117
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C44 C43 C C doub 1.35 Z N
2 C44 C45 C C sing 1.55 N N
3 C43 C42 C C sing 1.55 N N
4 C46 C45 C C sing 1.56 N N
5 C46 C48 C C sing 1.56 N N
6 O37 S35 O S doub 1.47 N N
7 O34 C32 O C doub 1.19 N N
8 C48 C17 C C sing 1.56 N N
9 C42 C47 C C sing 1.54 N N
10 C42 C09 C C sing 1.54 N N
11 O36 S35 O S doub 1.47 N N
12 C47 C09 C C sing 1.53 N N
13 S35 N33 S N sing 1.72 N N
14 S35 C38 S C sing 1.83 N N
15 C32 C09 C C sing 1.55 N N
16 C32 N33 C N sing 1.47 N N
17 C09 N08 C N sing 1.48 N N
18 C17 C16 C C sing 1.57 N N
19 C39 C38 C C sing 1.53 N N
20 C39 C40 C C sing 1.53 N N
21 C38 C41 C C sing 1.54 N N
22 C38 C40 C C sing 1.53 N N
23 C16 C11 C C sing 1.52 N N
24 O07 C06 O C doub 1.19 N N
25 N08 C06 N C sing 1.48 N N
26 O56 C55 O C doub 1.19 N N
27 O12 C10 O C doub 1.19 N N
28 C06 C01 C C sing 1.4 N N
29 C11 C10 C C sing 1.55 N N
30 C11 N13 C N sing 1.45 N N
31 C10 N05 C N sing 1.51 N N
32 N13 C14 N C sing 1.49 N N
33 C57 C55 C C sing 1.55 N N
34 C55 N50 C N sing 1.47 N N
35 N05 C01 N C sing 1.58 N N
36 N05 C04 N C sing 1.34 N N
37 C01 C02 C C sing 1.58 N N
38 C14 C49 C C sing 1.55 N N
39 C14 O15 C O doub 1.19 N N
40 C49 N50 C N sing 1.46 N N
41 C49 C51 C C sing 1.54 N N
42 C04 C03 C C sing 1.66 N N
43 C02 C03 C C sing 1.3 N N
44 C51 C52 C C sing 1.55 N N
45 C51 C53 C C sing 1.53 N N
46 C03 O18 C O sing 1.44 N N
47 O18 C19 O C sing 1.43 N N
48 C52 C54 C C sing 1.55 N N
49 C19 N20 C N doub 1.46 N Y
50 C19 C24 C C sing 1.55 N Y
51 C31 C24 C C sing 1.54 N N
52 N20 C21 N C sing 1.48 N Y
53 C24 N23 C N doub 1.46 N Y
54 C21 C25 C C doub 1.56 N Y
55 C21 C22 C C sing 1.52 N Y
56 N23 C22 N C sing 1.49 N Y
57 C25 C26 C C sing 1.54 N Y
58 C22 C28 C C doub 1.56 N Y
59 C30 O29 C O sing 1.41 N N
60 C26 O29 C O sing 1.41 N N
61 C26 C27 C C doub 1.54 N Y
62 C28 C27 C C sing 1.54 N Y
63 C17 H171 C H sing 1.1 N N
64 C17 H172 C H sing 1.1 N N
65 C28 H281 C H sing 1.08 N N
66 C01 H011 C H sing 1.1 N N
67 C02 H022 C H sing 1.1 N N
68 C02 H021 C H sing 1.1 N N
69 C03 H031 C H sing 1.1 N N
70 C04 H041 C H sing 1.1 N N
71 C04 H042 C H sing 1.1 N N
72 C11 H111 C H sing 1.1 N N
73 C16 H162 C H sing 1.1 N N
74 C16 H161 C H sing 1.1 N N
75 C25 H251 C H sing 1.08 N N
76 C27 H271 C H sing 1.08 N N
77 C30 H301 C H sing 1.1 N N
78 C30 H303 C H sing 1.1 N N
79 C30 H302 C H sing 1.1 N N
80 C31 H313 C H sing 1.1 N N
81 C31 H311 C H sing 1.1 N N
82 C31 H312 C H sing 1.1 N N
83 C39 H392 C H sing 1.1 N N
84 C39 H391 C H sing 1.1 N N
85 C40 H402 C H sing 1.1 N N
86 C40 H401 C H sing 1.1 N N
87 C41 H412 C H sing 1.1 N N
88 C41 H411 C H sing 1.1 N N
89 C41 H413 C H sing 1.1 N N
90 C42 H421 C H sing 1.1 N N
91 C43 H431 C H sing 1.08 N N
92 C44 H441 C H sing 1.08 N N
93 C45 H451 C H sing 1.1 N N
94 C45 H452 C H sing 1.1 N N
95 C46 H461 C H sing 1.1 N N
96 C46 H462 C H sing 1.1 N N
97 C47 H471 C H sing 1.1 N N
98 C47 H472 C H sing 1.1 N N
99 C48 H482 C H sing 1.1 N N
100 C48 H481 C H sing 1.1 N N
101 C49 H491 C H sing 1.1 N N
102 C51 H511 C H sing 1.1 N N
103 C52 H522 C H sing 1.1 N N
104 C52 H521 C H sing 1.1 N N
105 C53 H531 C H sing 1.1 N N
106 C53 H533 C H sing 1.1 N N
107 C53 H532 C H sing 1.1 N N
108 C54 H542 C H sing 1.1 N N
109 C54 H541 C H sing 1.1 N N
110 C54 H543 C H sing 1.1 N N
111 C57 H571 C H sing 1.1 N N
112 C57 H573 C H sing 1.1 N N
113 C57 H572 C H sing 1.1 N N
114 N08 H081 N H sing 1.0 N N
115 N13 H131 N H sing 1.0 N N
116 N33 H331 N H sing 1.0 N N
117 N50 H501 N H sing 1.0 N N



OM7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
OM7 6pj2 Open in New Window Bound ligand 1 1