BioLiP

PDB

BioLiP

PDB CCD ID:

IMM

Number of entries in BioLiP:

Chemical formula:

C19 H16 I N O4

InChI:

InChI=1S/C19H16INO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)

InChIKey:

CXBFZYKAVCAPSV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)I)OC)CC(=O)O
ACDLabs 10.04	Ic1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(=O)O
CACTVS 3.341	COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(I)cc3

Name:

1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC ACID

ChEMBL:

CHEMBL590284

DrugBank:

DB07983

ZINC:

ZINC000002047442

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).