BioLiP

PDB

BioLiP

PDB CCD ID:

WUY

Number of entries in BioLiP:

Chemical formula:

C9 H13 N3 O

InChI:

InChI=1S/C9H13N3O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H2,11,12,13)

InChIKey:

YZKMURMKJCXVIE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1ccc(NC(NCCN)=O)cc1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)NC(=O)NCCN
CACTVS 3.385	NCCNC(=O)Nc1ccccc1

Name:

N-(2-aminoethyl)-N'-phenylurea

ZINC:

ZINC000035287544

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).