BioLiP

PDB

BioLiP

PDB CCD ID:

A1AQ9

Number of entries in BioLiP:

Chemical formula:

C33 H29 F N6 O3

InChI:

InChI=1S/C33H29FN6O3/c1-17-27(35-19(3)29(17)39-33(43)30-20(4)36-28-7-5-6-14-40(28)30)16-25-24-15-22(10-13-26(24)38-32(25)42)31(41)37-18(2)21-8-11-23(34)12-9-21/h5-12,14-16,18,35H,13H2,1-4H3,(H,37,41)(H,39,43)/b25-16-/t18-/m1/s1

InChIKey:

WTFJOTYVTOMVRC-NAHYFOQLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](NC(=O)C1=CCC2=NC(=O)C(=Cc3[nH]c(C)c(NC(=O)c4n5ccccc5nc4C)c3C)C2=C1)c6ccc(F)cc6
ACDLabs 12.01	Fc1ccc(cc1)C(C)NC(=O)C=1C=C\2C(CC=1)=NC(=O)C/2=C/c1[NH]c(C)c(NC(=O)c2c(C)nc3ccccn23)c1C
CACTVS 3.385	C[C@@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(NC(=O)c4n5ccccc5nc4C)c3C)/C2=C1)c6ccc(F)cc6
OpenEye OEToolkits 2.0.7	Cc1c([nH]c(c1NC(=O)c2c(nc3n2cccc3)C)C)C=C4C5=CC(=CCC5=NC4=O)C(=O)NC(C)c6ccc(cc6)F
OpenEye OEToolkits 2.0.7	Cc1c([nH]c(c1NC(=O)c2c(nc3n2cccc3)C)C)/C=C\4/C5=CC(=CCC5=NC4=O)C(=O)N[C@H](C)c6ccc(cc6)F

Name:

(4S)-N-{5-[(Z)-(5-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-2-oxo-2,7-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl}-2-methylimidazo[1,2-a]pyridine-3-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).