BioLiP

PDB

BioLiP

PDB CCD ID:

A1BAF

Number of entries in BioLiP:

Chemical formula:

C70 H83 Cl2 F6 N9 O15

InChI:

InChI=1S/C70H83Cl2F6N9O15/c1-44-42-87(43-45(2)86(44)3)62-12-6-46(36-61(62)85-68(92)52-40-83-65(90)38-54(52)70(76,77)78)51-34-48(5-9-56(51)73)67(91)81-15-17-95-19-21-97-23-25-99-27-29-101-31-33-102-32-30-100-28-26-98-24-22-96-20-18-94-16-14-80-64(89)13-11-59-66(50-8-7-49(71)37-58(50)75)53(41-82-59)69(93)84-60(39-63(79)88)47-4-10-57(74)55(72)35-47/h4-13,34-38,40-41,44-45,60,82H,14-33,39,42-43H2,1-3H3,(H2,79,88)(H,80,89)(H,81,91)(H,83,90)(H,84,93)(H,85,92)/b13-11+/t44-,45+,60-/m0/s1

InChIKey:

KIGDZIDFRUJOPN-FNKBYVCVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]1CN(C[C@@H](C)N1C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)\C=C\c5[nH]cc(C(=O)N[C@@H](CC(N)=O)c6ccc(F)c(Cl)c6)c5c7ccc(Cl)cc7F
ACDLabs 14.52	Clc1ccc(c(F)c1)c1c(c[NH]c1/C=C/C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1cc(c(F)cc1)c1ccc(N2CC(C)N(C)C(C)C2)c(NC(=O)C2=CNC(=O)C=C2C(F)(F)F)c1)C(=O)NC(CC(=O)N)c1ccc(F)c(Cl)c1
OpenEye OEToolkits 2.0.7	CC1CN(CC(N1C)C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C=Cc5c(c(c[nH]5)C(=O)NC(CC(=O)N)c6ccc(c(c6)Cl)F)c7ccc(cc7F)Cl
CACTVS 3.385	C[CH]1CN(C[CH](C)N1C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C=Cc5[nH]cc(C(=O)N[CH](CC(N)=O)c6ccc(F)c(Cl)c6)c5c7ccc(Cl)cc7F
OpenEye OEToolkits 2.0.7	C[C@@H]1CN(C[C@@H](N1C)C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)/C=C/c5c(c(c[nH]5)C(=O)N[C@@H](CC(=O)N)c6ccc(c(c6)Cl)F)c7ccc(cc7F)Cl

Name:

N-{(1P)-5'-({(32E)-33-[(3P)-4-{[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]carbamoyl}-3-(4-chloro-2-fluorophenyl)-1H-pyrrol-2-yl]-31-oxo-3,6,9,12,15,18,21,24,27-nonaoxa-30-azatritriacont-32-en-1-yl}carbamoyl)-2'-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide;
OICR-41114