BioLiP

PDB

BioLiP

PDB CCD ID:

3VI

Number of entries in BioLiP:

Chemical formula:

C13 H14 N4 O2

InChI:

InChI=1S/C13H12N4O2/c18-14-9-12-1-5-16(6-2-12)11-17-7-3-13(4-8-17)10-15-19/h1-10H,11H2/p+2

InChIKey:

CMMIGIRGSXYBDN-UHFFFAOYSA-P

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c[n+](ccc1C=NO)C[n+]2ccc(cc2)C=NO
OpenEye OEToolkits 2.0.7	c1c(cc[n+](c1)C[n+]2ccc(cc2)/C=N/O)/C=N/O
ACDLabs 12.01	O\N=C\c1cc[n+](C[n+]2ccc(\C=N\O)cc2)cc1
CACTVS 3.385	O\N=C\c1cc[n+](C[n+]2ccc(cc2)\C=N\O)cc1
CACTVS 3.385	ON=Cc1cc[n+](C[n+]2ccc(cc2)C=NO)cc1

Name:

1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}

ChEMBL:

CHEMBL1181952

ZINC:

ZINC000005567226

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).