BioLiP

PDB

BioLiP

PDB CCD ID:

W46

Number of entries in BioLiP:

Chemical formula:

C14 H16 N2 O2

InChI:

InChI=1S/C14H16N2O2/c15-14(18)13-2-1-7-16(9-13)8-11-3-5-12(10-17)6-4-11/h1,3-7,9,17H,2,8,10H2,(H2,15,18)

InChIKey:

ICSSJCKDRDSOOW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN2C=CCC(=C2)C(=O)N)CO
ACDLabs 12.01	NC(=O)C=1CC=CN(Cc2ccc(CO)cc2)C=1
CACTVS 3.385	NC(=O)C1=CN(Cc2ccc(CO)cc2)C=CC1

Name:

1-{[4-(hydroxymethyl)phenyl]methyl}-1,4-dihydropyridine-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).