BioLiP

PDB

BioLiP

PDB CCD ID:

A1AM2

Number of entries in BioLiP:

Chemical formula:

C60 H63 Cl2 F6 N9 O10

InChI:

InChI=1S/C60H63Cl2F6N9O10/c1-34-32-77(33-35(2)76(34)3)52-12-6-36(26-51(52)75-58(82)42-30-73-55(80)28-44(42)60(66,67)68)41-24-38(5-9-46(41)63)57(81)71-15-17-85-19-21-87-23-22-86-20-18-84-16-14-70-54(79)13-11-49-56(40-8-7-39(61)27-48(40)65)43(31-72-49)59(83)74-50(29-53(69)78)37-4-10-47(64)45(62)25-37/h4-13,24-28,30-31,34-35,50,72H,14-23,29,32-33H2,1-3H3,(H2,69,78)(H,70,79)(H,71,81)(H,73,80)(H,74,83)(H,75,82)/b13-11-/t34-,35+,50-/m0/s1

InChIKey:

GSAYJJSBWPSRLK-KXTAGSPYSA-N

SMILES:

Software	SMILES
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)NCCOCCOCCOCCOCCNC(=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	CC1CN(CC(N1C)C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCNC(=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[C@@H]1CN(C[C@H](C)N1C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCNC(=O)/C=C/c5[nH]cc(C(=O)N[C@@H](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)NCCOCCOCCOCCOCCNC(=O)/C=C/c5c(c(c[nH]5)C(=O)N[C@@H](CC(=O)N)c6ccc(c(c6)Cl)F)c7ccc(cc7F)Cl
ACDLabs 12.01	Fc1ccc(cc1Cl)C(CC(N)=O)NC(=O)c1c[NH]c(/C=C/C(=O)NCCOCCOCCOCCOCCNC(=O)c2cc(c(F)cc2)c2ccc(N3CC(C)N(C)C(C)C3)c(NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c2)c1c1ccc(Cl)cc1F

Name:

N-{(1P)-5'-({(17E)-18-[(3P)-4-{[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]carbamoyl}-3-(4-chloro-2-fluorophenyl)-1H-pyrrol-2-yl]-16-oxo-3,6,9,12-tetraoxa-15-azaoctadec-17-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-40333