BioLiP

PDB

BioLiP

PDB CCD ID:

TWS

Number of entries in BioLiP:

Chemical formula:

C18 H18 N2 O3

InChI:

InChI=1S/C18H18N2O3/c21-10-9-15-12-20(17-4-2-1-3-16(15)17)11-13-5-7-14(8-6-13)18(22)19-23/h1-8,12,21,23H,9-11H2,(H,19,22)

InChIKey:

ACXGELCLQKZFMQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(cn2Cc3ccc(cc3)C(=O)NO)CCO
CACTVS 3.385	OCCc1cn(Cc2ccc(cc2)C(=O)NO)c3ccccc13
ACDLabs 12.01	c1cc(ccc1C(NO)=O)Cn2cc(CCO)c3ccccc23

Name:

N-hydroxy-4-{[3-(2-hydroxyethyl)-1H-indol-1-yl]methyl}benzamide

ChEMBL:

CHEMBL4466930

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).