BioLiP

PDB

BioLiP

PDB CCD ID:

SF1

Number of entries in BioLiP:

Chemical formula:

C22 H16 Cl N O2 S

InChI:

InChI=1S/C22H16ClNO2S/c23-16-11-12-19-18(13-16)21(27-17-9-5-2-6-10-17)20(22(25)26)24(19)14-15-7-3-1-4-8-15/h1-13H,14H2,(H,25,26)

InChIKey:

RFESUVTWCSFPBG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)Cn2c3ccc(cc3c(c2C(=O)O)Sc4ccccc4)Cl
ACDLabs 10.04	Clc1cc3c(cc1)n(c(c3Sc2ccccc2)C(=O)O)Cc4ccccc4
CACTVS 3.341	OC(=O)c1n(Cc2ccccc2)c3ccc(Cl)cc3c1Sc4ccccc4

Name:

1-BENZYL-5-CHLORO-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID;
SR145

ZINC:

ZINC000016052418

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).