BioLiP

PDB

BioLiP

PDB CCD ID:

LND

Number of entries in BioLiP:

Chemical formula:

C13 H16 N5 O2

InChI:

InChI=1S/C13H15N5O2/c14-13(19)11-2-7-17(8-3-11)5-1-6-18-9-4-15-12(18)10-16-20/h2-4,7-10H,1,5-6H2,(H2-,14,15,19,20)/p+1

InChIKey:

AEYBMKVDFNSVJO-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c[n+](ccc1C(=O)N)CCCn2ccnc2/C=N/O
ACDLabs 12.01	c1[n+](ccc(c1)C(N)=O)CCCn2c(ncc2)\C=N\O
CACTVS 3.385	NC(=O)c1cc[n+](CCCn2ccnc2C=NO)cc1
OpenEye OEToolkits 2.0.7	c1c[n+](ccc1C(=O)N)CCCn2ccnc2C=NO
CACTVS 3.385	NC(=O)c1cc[n+](CCCn2ccnc2\C=N\O)cc1

Name:

4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium

ChEMBL:

CHEMBL3139900

ZINC:

ZINC000103254401

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).