BioLiP

PDB

BioLiP

PDB CCD ID:

A1ANN

Number of entries in BioLiP:

Chemical formula:

C65 H71 Cl2 F7 N8 O11

InChI:

InChI=1S/C65H71Cl2F7N8O11/c1-39-37-82(38-40(2)81(39)3)58-14-6-41(32-57(58)80-63(86)46-10-8-45(68)34-50(46)65(72,73)74)48-30-43(5-11-52(48)69)62(85)77-17-19-89-21-23-91-25-27-93-29-28-92-26-24-90-22-20-88-18-16-76-60(84)15-13-55-61(47-9-7-44(66)33-54(47)71)49(36-78-55)64(87)79-56(35-59(75)83)42-4-12-53(70)51(67)31-42/h4-15,30-34,36,39-40,56,78H,16-29,35,37-38H2,1-3H3,(H2,75,83)(H,76,84)(H,77,85)(H,79,87)(H,80,86)/b15-13-/t39-,40+,56-/m1/s1

InChIKey:

AZQCZOCUEHEYOE-MCMVASRSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1CN(CC(N1C)C)c2ccc(cc2NC(=O)c3ccc(cc3C(F)(F)F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)C=Cc5c(c(c[nH]5)C(=O)NC(CC(=O)N)c6ccc(c(c6)Cl)F)c7ccc(cc7F)Cl
OpenEye OEToolkits 2.0.7	C[C@@H]1CN(C[C@@H](N1C)C)c2ccc(cc2NC(=O)c3ccc(cc3C(F)(F)F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)/C=C/c5c(c(c[nH]5)C(=O)N[C@@H](CC(=O)N)c6ccc(c(c6)Cl)F)c7ccc(cc7F)Cl
CACTVS 3.385	C[CH]1CN(C[CH](C)N1C)c2ccc(cc2NC(=O)c3ccc(F)cc3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)C=Cc5[nH]cc(C(=O)N[CH](CC(N)=O)c6ccc(F)c(Cl)c6)c5c7ccc(Cl)cc7F
CACTVS 3.385	C[C@H]1CN(C[C@@H](C)N1C)c2ccc(cc2NC(=O)c3ccc(F)cc3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)/C=C/c5[nH]cc(C(=O)N[C@@H](CC(N)=O)c6ccc(F)c(Cl)c6)c5c7ccc(Cl)cc7F
ACDLabs 12.01	Fc1ccc(cc1Cl)C(CC(N)=O)NC(=O)c1c[NH]c(/C=C/C(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)c2cc(c(F)cc2)c2ccc(N3CC(C)N(C)C(C)C3)c(NC(=O)c3ccc(F)cc3C(F)(F)F)c2)c1c1ccc(Cl)cc1F

Name:

(4P)-N-[(1R)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(25E)-1-{(1P)-6-fluoro-3'-[4-fluoro-2-(trifluoromethyl)benzamido]-4'-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-1,24-dioxo-5,8,11,14,17,20-hexaoxa-2,23-diazahexacos-25-en-26-yl]-1H-pyrrole-3-carboxamide;
OICR-40792