BioLiP

PDB

BioLiP

PDB CCD ID:

0KI

Number of entries in BioLiP:

Chemical formula:

C14 H14 Cl N O4

InChI:

InChI=1S/C14H14ClNO4/c1-2-7-5-9-8(3-4-11(17)18)13(14(19)20)16-12(9)10(15)6-7/h5-6,16H,2-4H2,1H3,(H,17,18)(H,19,20)

InChIKey:

OGDRVLRXQXXAKP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1cc2c(c([nH]c2c(c1)Cl)C(=O)O)CCC(=O)O
CACTVS 3.385	CCc1cc(Cl)c2[nH]c(C(O)=O)c(CCC(O)=O)c2c1

Name:

7-chloranyl-5-ethyl-3-(3-hydroxy-3-oxopropyl)-1H-indole-2-carboxylic acid

ChEMBL:

CHEMBL5198094

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).