BioLiP

PDB

BioLiP

PDB CCD ID:

SJ9

Number of entries in BioLiP:

Chemical formula:

C24 H18 Cl F N2 O3

InChI:

InChI=1S/C24H18ClFN2O3/c25-19-8-6-16(10-20(19)26)14-28-21-9-7-17(11-18(21)12-22(28)24(30)31)23(29)27-13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,27,29)(H,30,31)

InChIKey:

QNQATVBNODOSPT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c1cc2cc(ccc2n1Cc1ccc(Cl)c(F)c1)C(=O)NCc1ccccc1
CACTVS 3.385	OC(=O)c1cc2cc(ccc2n1Cc3ccc(Cl)c(F)c3)C(=O)NCc4ccccc4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CNC(=O)c2ccc3c(c2)cc(n3Cc4ccc(c(c4)F)Cl)C(=O)O

Name:

5-(benzylcarbamoyl)-1-[(4-chloro-3-fluorophenyl)methyl]-1H-indole-2-carboxylic acid

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).