BioLiP

PDB

BioLiP

PDB CCD ID:

511

Number of entries in BioLiP:

Chemical formula:

C18 H14 Cl N O4

InChI:

InChI=1S/C18H14ClNO4/c1-24-14-6-7-16-15(9-14)12(8-17(21)22)10-20(16)18(23)11-2-4-13(19)5-3-11/h2-7,9-10H,8H2,1H3,(H,21,22)

InChIKey:

DHEMTWWLRLOBKI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6	COc1ccc2c(c1)c(cn2C(=O)c3ccc(cc3)Cl)CC(=O)O
ACDLabs 12.01	Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3)CC(=O)O

Name:

[1-(4-chlorobenzoyl)-5-methoxy-1H-indol-3-yl]acetic acid;
2'-desmethyl-indomethacin

ChEMBL:

CHEMBL503179

ZINC:

ZINC000004298622

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).