BioLiP

PDB

BioLiP

PDB CCD ID:

2F1

Number of entries in BioLiP:

Chemical formula:

C19 H21 Br N2 O

InChI:

InChI=1S/C19H21BrN2O/c1-13(2)14-6-5-7-15(12-14)19(3,4)22-18(23)21-17-10-8-16(20)9-11-17/h5-12H,1H2,2-4H3,(H2,21,22,23)

InChIKey:

UILINQCNOUGMOK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Br)cc2
ACDLabs 12.01	Brc2ccc(NC(=O)NC(c1cccc(/C(=C)C)c1)(C)C)cc2
OpenEye OEToolkits 1.7.6	CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(cc2)Br

Name:

1-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea

ChEMBL:

CHEMBL2178647

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).