BioLiP

PDB

BioLiP

PDB CCD ID:

DGR

Number of entries in BioLiP:

Chemical formula:

C10 H9 N3 O4

InChI:

InChI=1S/C10H9N3O4/c14-8(3-4-9(15)16)12-13-10(17)7-2-1-5-11-6-7/h1-6H,(H,12,14)(H,13,17)(H,15,16)/b4-3+

InChIKey:

PMTJSWVYLYQGEU-ONEGZZNKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(cnc1)C(=O)NNC(=O)/C=C/C(=O)O
CACTVS 3.385	OC(=O)C=CC(=O)NNC(=O)c1cccnc1
OpenEye OEToolkits 1.7.6	c1cc(cnc1)C(=O)NNC(=O)C=CC(=O)O
CACTVS 3.385	OC(=O)\C=C\C(=O)NNC(=O)c1cccnc1
ACDLabs 12.01	O=C(NNC(=O)\C=C\C(=O)O)c1cccnc1

Name:

(E)-4-(2-Nicotinoylhydrazinyl)-4-oxobut-2-enoic acid

ChEMBL:

CHEMBL5274121

ZINC:

ZINC000001751688

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).