BioLiP

PDB

BioLiP

PDB CCD ID:

P68

Number of entries in BioLiP:

Chemical formula:

C18 H20 Br N3 O2

InChI:

InChI=1S/C18H20BrN3O2/c1-12(22-24)13-5-4-6-14(11-13)18(2,3)21-17(23)20-16-9-7-15(19)8-10-16/h4-11,24H,1-3H3,(H2,20,21,23)/b22-12+

InChIKey:

DSTKQECXQMKQLN-WSDLNYQXSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Brc2ccc(NC(=O)NC(c1cccc(\C(=N\O)C)c1)(C)C)cc2
OpenEye OEToolkits 1.7.6	C/C(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(cc2)Br
CACTVS 3.385	CC(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Br)cc2
OpenEye OEToolkits 1.7.6	CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(cc2)Br
CACTVS 3.385	CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Br)cc2

Name:

1-(4-bromophenyl)-3-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea

ChEMBL:

CHEMBL3329562

ZINC:

ZINC000095920528

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).