OL7

methyl [(1S)-1-cyclohexyl-2-{[(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]amino}-2-oxoethyl]carbamate

Created:	2019-06-28
Last modified:	2021-03-01

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1 entries where OL7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	117
Chiral Atom Count	6
Bond Count	123
Aromatic Bond Count	11

2D diagram of OL7

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Chemical Component Summary
Name	methyl [(1S)-1-cyclohexyl-2-{[(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]amino}-2-oxoethyl]carbamate
Synonyms	P4-P5-6 (NR03-68)
Systematic Name (OpenEye OEToolkits)	methyl ~{N}-[(1~{S})-1-cyclohexyl-2-[[(1~{S},4~{R},6~{S},7~{Z},14~{S},18~{R})-18-(7-methoxy-3-methyl-quinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]amino]-2-oxidanylidene-ethyl]carbamate
Formula	C₄₂ H₅₇ N₇ O₁₀ S
Molecular Weight	852.008
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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(OC)=O)C7CCCCC7)=O)=O)=O
SMILES	CACTVS	3.385	COC(=O)N[CH](C1CCCCC1)C(=O)N[CH]2CCCCCC=C[CH]3C[C]3(NC(=O)[CH]4C[CH](CN4C2=O)Oc5nc6cc(OC)ccc6nc5C)C(=O)N[S](=O)(=O)C7(C)CC7
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)C(C6CCCCC6)NC(=O)OC)C(=O)NS(=O)(=O)C7(CC7)C
Canonical SMILES	CACTVS	3.385	COC(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCCC\C=C/[C@@H]3C[C@]3(NC(=O)[C@@H]4C[C@H](CN4C2=O)Oc5nc6cc(OC)ccc6nc5C)C(=O)N[S](=O)(=O)C7(C)CC7
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)[C@H](C6CCCCC6)NC(=O)OC)C(=O)NS(=O)(=O)C7(CC7)C
InChI	InChI	1.03	InChI=1S/C42H57N7O10S/c1-25-37(45-32-21-28(57-3)17-18-30(32)43-25)59-29-22-33-35(50)47-42(39(53)48-60(55,56)41(2)19-20-41)23-27(42)15-11-6-5-7-12-16-31(38(52)49(33)24-29)44-36(51)34(46-40(54)58-4)26-13-9-8-10-14-26/h11,15,17-18,21,26-27,29,31,33-34H,5-10,12-14,16,19-20,22-24H2,1-4H3,(H,44,51)(H,46,54)(H,47,50)(H,48,53)/b15-11-/t27-,29-,31+,33+,34+,42-/m1/s1
InChIKey	InChI	1.03	VQGVGKGKOCWGDC-XBNKLCFMSA-N

Related Resource References

Resource Name	Reference
PubChem	145994358

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.