BioLiP

PDB

BioLiP

PDB CCD ID:

058

Number of entries in BioLiP:

Chemical formula:

C22 H15 Cl F N O2

InChI:

InChI=1S/C22H15ClFNO2/c23-15-10-11-19-17(12-15)20(16-8-4-5-9-18(16)24)21(22(26)27)25(19)13-14-6-2-1-3-7-14/h1-12H,13H2,(H,26,27)

InChIKey:

IOOYKINARCKSEF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OC(=O)c1n(Cc2ccccc2)c3ccc(Cl)cc3c1c4ccccc4F
ACDLabs 12.01	Fc4ccccc4c2c1cc(Cl)ccc1n(c2C(=O)O)Cc3ccccc3
OpenEye OEToolkits 1.7.2	c1ccc(cc1)Cn2c3ccc(cc3c(c2C(=O)O)c4ccccc4F)Cl

Name:

1-benzyl-5-chloro-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid

ChEMBL:

CHEMBL1825211

ZINC:

ZINC000072183032

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).