BioLiP

PDB

BioLiP

PDB CCD ID:

K27

Number of entries in BioLiP:

Chemical formula:

C15 H18 N4 O2

InChI:

InChI=1S/C15H16N4O2/c16-15(20)14-4-10-19(11-5-14)7-1-6-18-8-2-13(3-9-18)12-17-21/h2-5,8-12H,1,6-7H2,(H-,16,20)/p+2

InChIKey:

KCCVYOKFPFWMQG-UHFFFAOYSA-P

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(c1cc[n+](cc1)CCC[n+]2ccc(\C=N\O)cc2)N
CACTVS 3.352	NC(=O)c1cc[n+](CCC[n+]2ccc(cc2)C=NO)cc1
OpenEye OEToolkits 1.6.1	c1c[n+](ccc1C=NO)CCC[n+]2ccc(cc2)C(=O)N
OpenEye OEToolkits 1.6.1	c1c[n+](ccc1\C=N\O)CCC[n+]2ccc(cc2)C(=O)N
CACTVS 3.352	NC(=O)c1cc[n+](CCC[n+]2ccc(cc2)/C=N/O)cc1

Name:

4-carbamoyl-1-(3-{4-[(E)-(hydroxyimino)methyl]pyridinium-1-yl}propyl)pyridinium

ChEMBL:

CHEMBL1185207

ZINC:

ZINC000100071589

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).