BioLiP

PDB

BioLiP

PDB CCD ID:

J3B

Number of entries in BioLiP:

Chemical formula:

C13 H16 N4 O2

InChI:

InChI=1S/C13H16N4O2/c14-11(15)8-3-5-9(6-4-8)17-13(19)10-2-1-7-16-12(10)18/h3-6,10H,1-2,7H2,(H3,14,15)(H,16,18)(H,17,19)/t10-/m1/s1

InChIKey:

IZWNURHHAQZXMJ-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=N)c1ccc(NC(=O)[C@@H]2CCCNC2=O)cc1
CACTVS 3.385	NC(=N)c1ccc(NC(=O)[CH]2CCCNC2=O)cc1
OpenEye OEToolkits 2.0.6	c1cc(ccc1C(=N)N)NC(=O)C2CCCNC2=O
OpenEye OEToolkits 2.0.6	[H]/N=C(/c1ccc(cc1)NC(=O)[C@@H]2CCCNC2=O)\N

Name:

(3~{R})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide

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).