BioLiP

PDB

BioLiP

PDB CCD ID:

I3N

Number of entries in BioLiP:

Chemical formula:

C19 H19 N O3

InChI:

InChI=1S/C19H19NO3/c1-13-16(11-19(21)22)17-10-15(23-2)8-9-18(17)20(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,22)

InChIKey:

ZEKCBTQHDTUHRJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1ccc2n(Cc3ccccc3)c(C)c(CC(O)=O)c2c1
ACDLabs 10.04	O=C(O)Cc2c1cc(OC)ccc1n(c2C)Cc3ccccc3
OpenEye OEToolkits 1.5.0	Cc1c(c2cc(ccc2n1Cc3ccccc3)OC)CC(=O)O

Name:

1-BENZYL-5-METHOXY-2-METHYL-1H-INDOL-3-YL)-ACETIC ACID

ChEMBL:

CHEMBL148756

DrugBank:

DB03121

ZINC:

ZINC000001685326

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).