BioLiP

PDB

BioLiP

PDB CCD ID:

WO8

Number of entries in BioLiP:

Chemical formula:

C46 H50 Cl N7 O11 S2

InChI:

InChI=1S/C46H50ClN7O11S2/c1-46(2)23-32(48-31-9-5-7-29(21-31)40-38(47)39(65-24-37(56)57)41(66-40)43(59)60)16-19-53(46)67(63,64)25-26-6-4-8-30(20-26)49-44(61)52-17-14-27(15-18-52)28-10-11-33-35(22-28)51(3)45(62)54(33)34-12-13-36(55)50-42(34)58/h4-11,20-22,27,32,34,48H,12-19,23-25H2,1-3H3,(H,49,61)(H,56,57)(H,59,60)(H,50,55,58)/t32-,34+/m0/s1

InChIKey:

IBRISDNPWJIHLN-UZNNEEJFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)N([CH]2CCC(=O)NC2=O)c3ccc(cc13)C4CCN(CC4)C(=O)Nc5cccc(C[S](=O)(=O)N6CC[CH](CC6(C)C)Nc7cccc(c7)c8sc(C(O)=O)c(OCC(O)=O)c8Cl)c5
OpenEye OEToolkits 2.0.7	CC1(CC(CCN1S(=O)(=O)Cc2cccc(c2)NC(=O)N3CCC(CC3)c4ccc5c(c4)N(C(=O)N5C6CCC(=O)NC6=O)C)Nc7cccc(c7)c8c(c(c(s8)C(=O)O)OCC(=O)O)Cl)C
OpenEye OEToolkits 2.0.7	CC1(C[C@H](CCN1S(=O)(=O)Cc2cccc(c2)NC(=O)N3CCC(CC3)c4ccc5c(c4)N(C(=O)N5[C@@H]6CCC(=O)NC6=O)C)Nc7cccc(c7)c8c(c(c(s8)C(=O)O)OCC(=O)O)Cl)C
CACTVS 3.385	CN1C(=O)N([C@@H]2CCC(=O)NC2=O)c3ccc(cc13)C4CCN(CC4)C(=O)Nc5cccc(C[S](=O)(=O)N6CC[C@@H](CC6(C)C)Nc7cccc(c7)c8sc(C(O)=O)c(OCC(O)=O)c8Cl)c5
ACDLabs 12.01	O=C1NC(=O)CCC1N1c2ccc(cc2N(C)C1=O)C1CCN(CC1)C(=O)Nc1cccc(c1)CS(=O)(=O)N1CCC(CC1(C)C)Nc1cccc(c1)c1sc(c(OCC(=O)O)c1Cl)C(=O)O

Name:

(5P)-3-(carboxymethoxy)-4-chloro-5-(3-{[(4S)-1-({3-[(4-{1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}piperidine-1-carbonyl)amino]phenyl}methanesulfonyl)-2,2-dimethylpiperidin-4-yl]amino}phenyl)thiophene-2-carboxylic acid