BioLiP

PDB

BioLiP

PDB CCD ID:

KVX

Number of entries in BioLiP:

Chemical formula:

C15 H13 Cl N2 O3

InChI:

InChI=1S/C15H13ClN2O3/c16-10-1-2-14-11(5-10)12(8-21-14)15(20)18-13-6-17-4-3-9(13)7-19/h1-6,12,19H,7-8H2,(H,18,20)/t12-/m1/s1

InChIKey:

BWTWLKMAKBVNDU-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Cl)C(CO2)C(=O)Nc3cnccc3CO
ACDLabs 12.01	OCc1ccncc1NC(=O)C1COc2ccc(Cl)cc21
CACTVS 3.385	OCc1ccncc1NC(=O)[C@@H]2COc3ccc(Cl)cc23
CACTVS 3.385	OCc1ccncc1NC(=O)[CH]2COc3ccc(Cl)cc23
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Cl)[C@@H](CO2)C(=O)Nc3cnccc3CO

Name:

(3S)-5-chloro-N-[4-(hydroxymethyl)pyridin-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide

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).