BioLiP

PDB

BioLiP

PDB CCD ID:

HLO

Number of entries in BioLiP:

Chemical formula:

C15 H17 N5 O4

InChI:

InChI=1S/C15H15N5O4/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23/h1-9H,10-11H2,(H2-,16,21,22,23)/p+2

InChIKey:

SODKCPHRJDOHMI-UHFFFAOYSA-P

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1c[n+](ccc1C(=O)N)COC[n+]2ccc(cc2\C=N\O)\C=N\O
OpenEye OEToolkits 1.5.0	c1c[n+](ccc1C(=O)N)COC[n+]2ccc(cc2C=NO)C=NO
CACTVS 3.341	NC(=O)c1cc[n+](COC[n+]2ccc(C=NO)cc2C=NO)cc1
CACTVS 3.341	NC(=O)c1cc[n+](COC[n+]2ccc(\C=N\O)cc2\C=N\O)cc1
ACDLabs 10.04	O=C(N)c1cc[n+](cc1)COC[n+]2ccc(cc2\C=N\O)\C=N\O

Name:

1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM

ChEMBL:

CHEMBL1233344

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).