BioLiP

PDB

BioLiP

PDB CCD ID:

LWU

Number of entries in BioLiP:

Chemical formula:

C19 H20 N5 O3

InChI:

InChI=1S/C19H19N5O3/c25-17(13-24-9-5-2-6-10-24)23-20-12-15-11-16(19(26)27)22-18(21-15)14-7-3-1-4-8-14/h1-11,19-20,26-27H,12-13H2/p+1

InChIKey:

JPVVLHGFGWJHHI-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2nc(cc(n2)C(O)O)CNNC(=O)C[n+]3ccccc3
CACTVS 3.385	OC(O)c1cc(CNNC(=O)C[n+]2ccccc2)nc(n1)c3ccccc3

Name:

1-(2-(2-((6-(dihydroxymethyl)-2-phenylpyrimidin-4-yl)methylene)hydrazineyl)-2-oxoethyl)pyridin-1-ium;
~{N}'-[[6-[bis(oxidanyl)methyl]-2-phenyl-pyrimidin-4-yl]methyl]-2-pyridin-1-yl-ethanehydrazide

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).