BioLiP

PDB

BioLiP

PDB CCD ID:

4PG

Number of entries in BioLiP:

Chemical formula:

C15 H15 N3 O

InChI:

InChI=1S/C15H15N3O/c16-15(17)18-13-8-6-11(7-9-13)10-14(19)12-4-2-1-3-5-12/h1-9H,10H2,(H4,16,17,18)

InChIKey:

MERNPSIIBFTCAI-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(c1ccccc1)Cc2ccc(NC(=[N@H])N)cc2
CACTVS 3.341	NC(=N)Nc1ccc(CC(=O)c2ccccc2)cc1
OpenEye OEToolkits 1.5.0	[H]N=C(N)Nc1ccc(cc1)CC(=O)c2ccccc2
OpenEye OEToolkits 1.5.0	[H]/N=C(/N)\Nc1ccc(cc1)CC(=O)c2ccccc2

Name:

1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine

DrugBank:

DB07122

ZINC:

ZINC000016052491

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).