BioLiP

PDB

BioLiP

PDB CCD ID:

8CV

Number of entries in BioLiP:

Chemical formula:

C10 H15 N5

InChI:

InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)

InChIKey:

ICFJFFQQTFMIBG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	[H]/N=C(/N)\N/C(=N/[H])/NCCc1ccccc1
ACDLabs 12.01	c1(CCN\C(=N)N/C(N)=N)ccccc1
OpenEye OEToolkits 2.0.6	c1ccc(cc1)CCNC(=N)NC(=N)N
CACTVS 3.385	NC(=N)NC(=N)NCCc1ccccc1

Name:

N-(2-phenylethyl)imidodicarbonimidic diamide

ChEMBL:

CHEMBL170988

DrugBank:

DB00914

ZINC:

ZINC000005851063

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).