BioLiP

PDB

BioLiP

PDB CCD ID:

WRV

Number of entries in BioLiP:

Chemical formula:

C11 H15 F N2 O2

InChI:

InChI=1S/C11H15FN2O2/c1-7-3-4-9(5-10(7)12)14-11(16)13-8(2)6-15/h3-5,8,15H,6H2,1-2H3,(H2,13,14,16)/t8-/m0/s1

InChIKey:

ONARABRJRRBWJE-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](CO)NC(=O)Nc1ccc(C)c(F)c1
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1F)NC(=O)NC(C)CO
CACTVS 3.385	C[CH](CO)NC(=O)Nc1ccc(C)c(F)c1
ACDLabs 12.01	N(C(C)CO)C(Nc1ccc(c(c1)F)C)=O
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1F)NC(=O)N[C@@H](C)CO

Name:

N-(3-fluoro-4-methylphenyl)-N'-[(2S)-1-hydroxypropan-2-yl]urea

ZINC:

ZINC000040526072

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).