BioLiP

PDB

BioLiP

PDB CCD ID:

GO1

Number of entries in BioLiP:

Chemical formula:

C11 H7 Cl2 N O4

InChI:

InChI=1S/C11H7Cl2NO4/c12-4-1-5-6(3-8(15)16)10(11(17)18)14-9(5)7(13)2-4/h1-2,14H,3H2,(H,15,16)(H,17,18)

InChIKey:

UDTYSEWCICAFSB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)Cc2c1cc(Cl)cc(Cl)c1nc2C(=O)O
OpenEye OEToolkits 1.7.0	c1c(cc(c2c1c(c([nH]2)C(=O)O)CC(=O)O)Cl)Cl
CACTVS 3.370	OC(=O)Cc1c([nH]c2c(Cl)cc(Cl)cc12)C(O)=O

Name:

3-(carboxymethyl)-5,7-dichloro-1H-indole-2-carboxylic acid

ZINC:

ZINC000058626902

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).