BioLiP

PDB

BioLiP

PDB CCD ID:

GI7

Number of entries in BioLiP:

Chemical formula:

C13 H19 N5 O

InChI:

InChI=1S/C13H19N5O/c1-10(19)17-6-8-18(9-7-17)12-4-2-11(3-5-12)16-13(14)15/h2-5H,6-9H2,1H3,(H4,14,15,16)

InChIKey:

MSILSEAASITEGZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C(/N)\Nc1ccc(cc1)N2CCN(CC2)C(=O)C
OpenEye OEToolkits 2.0.7	CC(=O)N1CCN(CC1)c2ccc(cc2)NC(=N)N
CACTVS 3.385	CC(=O)N1CCN(CC1)c2ccc(NC(N)=N)cc2

Name:

1-[4-(4-ethanoylpiperazin-1-yl)phenyl]guanidine

ChEMBL:

CHEMBL5204140

ZINC:

ZINC000034936087

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).