BioLiP

PDB

BioLiP

PDB CCD ID:

X4O

Number of entries in BioLiP:

Chemical formula:

C16 H15 Br F N3 O3

InChI:

InChI=1S/C16H15BrFN3O3/c17-11-3-1-10(2-4-11)15(16(23)21-24)20-14(22)9-19-13-7-5-12(18)6-8-13/h1-8,15,19,24H,9H2,(H,20,22)(H,21,23)/t15-/m1/s1

InChIKey:

VZOVWNGCSCSUGQ-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ONC(=O)[CH](NC(=O)CNc1ccc(F)cc1)c2ccc(Br)cc2
ACDLabs 12.01	Brc1ccc(cc1)C(NC(=O)CNc1ccc(F)cc1)C(=O)NO
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(C(=O)NO)NC(=O)CNc2ccc(cc2)F)Br
OpenEye OEToolkits 2.0.7	c1cc(ccc1[C@H](C(=O)NO)NC(=O)CNc2ccc(cc2)F)Br
CACTVS 3.385	ONC(=O)[C@H](NC(=O)CNc1ccc(F)cc1)c2ccc(Br)cc2

Name:

N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-(4-fluorophenyl)glycinamide

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).