BioLiP

PDB

BioLiP

PDB CCD ID:

H06

Number of entries in BioLiP:

Chemical formula:

C14 H13 N5 O

InChI:

InChI=1S/C14H13N5O/c15-13(16)11-5-3-10(4-6-11)8-18-19-14(20)12-2-1-7-17-9-12/h1-9H,(H3,15,16)(H,19,20)/b18-8+

InChIKey:

DDBLYJHCQJAIJN-QGMBQPNBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc(cnc1)C(=O)NN=Cc2ccc(cc2)C(=N)N
OpenEye OEToolkits 1.7.0	[H]/N=C(/c1ccc(cc1)/C=N/NC(=O)c2cccnc2)\N
CACTVS 3.352	NC(=N)c1ccc(cc1)C=NNC(=O)c2cccnc2
CACTVS 3.352	NC(=N)c1ccc(cc1)/C=N/NC(=O)c2cccnc2
ACDLabs 11.02	O=C(N\N=C\c1ccc(C(=[N@H])N)cc1)c2cccnc2

Name:

(E)-4-((2-nicotinoylhydrazono)methyl)benzimidamide

ZINC:

ZINC000058631813

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).