BioLiP

PDB

BioLiP

PDB CCD ID:

HI6

Number of entries in BioLiP:

Chemical formula:

C14 H16 N4 O3

InChI:

InChI=1S/C14H14N4O3/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20/h1-9H,10-11H2,(H-,15,19)/p+2

InChIKey:

FJZDLOMCEPUCII-UHFFFAOYSA-P

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc[n+](c(c1)\C=N\O)COC[n+]2ccc(cc2)C(=O)N
CACTVS 3.341	NC(=O)c1cc[n+](COC[n+]2ccccc2C=NO)cc1
CACTVS 3.341	NC(=O)c1cc[n+](COC[n+]2ccccc2\C=N\O)cc1
OpenEye OEToolkits 1.5.0	c1cc[n+](c(c1)C=NO)COC[n+]2ccc(cc2)C(=O)N
ACDLabs 10.04	O=C(N)c1cc[n+](cc1)COC[n+]2ccccc2\C=N\O

Name:

4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM;
1-(2-HYDROXY-IMINOMETHYLPYRIDINIUM)-1-(4-CARBOXYAMINO)-PYRIDINIUM DIMETHYLETHER

ChEMBL:

CHEMBL385181

ZINC:

ZINC000000005077

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).