BioLiP

PDB

BioLiP

PDB CCD ID:

CLI

Number of entries in BioLiP:

Chemical formula:

C12 H9 Cl2 N O4

InChI:

InChI=1S/C12H9Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)

InChIKey:

KNBSYZNKEAWABY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)CCc1c([nH]c2cc(Cl)cc(Cl)c12)C(O)=O
ACDLabs 10.04	Clc1cc2c(c(Cl)c1)c(c(C(=O)O)n2)CCC(=O)O
OpenEye OEToolkits 1.5.0	c1c(cc(c2c1[nH]c(c2CCC(=O)O)C(=O)O)Cl)Cl

Name:

3-(2-CARBOXY-ETHYL)-4,6-DICHLORO-1H-INDOLE-2-CARBOXYLIC ACID;
MDL-29951

ChEMBL:

CHEMBL31344

DrugBank:

DB04175

ZINC:

ZINC000000004763

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).