BioLiP

PDB

BioLiP

PDB CCD ID:

A1AQ6

Number of entries in BioLiP:

Chemical formula:

C29 H25 F N4 O4

InChI:

InChI=1S/C29H25FN4O4/c1-15-24(31-17(3)26(15)34-29(37)25-5-4-12-38-25)14-22-21-13-19(8-11-23(21)33-28(22)36)27(35)32-16(2)18-6-9-20(30)10-7-18/h4-10,12-14,16,31H,11H2,1-3H3,(H,32,35)(H,34,37)/b22-14-/t16-/m1/s1

InChIKey:

FLFIAOYKBCRNIL-LRSOKBAUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c([nH]c(c1NC(=O)c2ccco2)C)C=C3C4=CC(=CCC4=NC3=O)C(=O)NC(C)c5ccc(cc5)F
CACTVS 3.385	C[C@@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(NC(=O)c4occc4)c3C)/C2=C1)c5ccc(F)cc5
OpenEye OEToolkits 2.0.7	Cc1c([nH]c(c1NC(=O)c2ccco2)C)/C=C\3/C4=CC(=CCC4=NC3=O)C(=O)N[C@H](C)c5ccc(cc5)F
ACDLabs 12.01	O=C(Nc1c(C)c(/C=C2/C3=CC(=CCC3=NC2=O)C(=O)NC(C)c2ccc(F)cc2)[NH]c1C)c1ccco1
CACTVS 3.385	C[CH](NC(=O)C1=CCC2=NC(=O)C(=Cc3[nH]c(C)c(NC(=O)c4occc4)c3C)C2=C1)c5ccc(F)cc5

Name:

(3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-({4-[(furan-2-carbonyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl}methylidene)-2-oxo-3,7-dihydro-2H-indole-5-carboxamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).