BioLiP

PDB

BioLiP

PDB CCD ID:

OM7

Number of entries in BioLiP:

Chemical formula:

C40 H55 N7 O9 S

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

InChIKey:

YXHBAPZQSVEYEM-OGCRZQBGSA-N

SMILES:

Software	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
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
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
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
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

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;
P4-P5-4 (AJ-65)