BioLiP

PDB

BioLiP

PDB CCD ID:

WJJ

Number of entries in BioLiP:

Chemical formula:

C10 H12 Br N O

InChI:

InChI=1S/C10H12BrNO/c1-7(10(12)13)6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H2,12,13)/t7-/m1/s1

InChIKey:

VNVHVVCGGLSQIF-SSDOTTSWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](Cc1ccc(Br)cc1)C(N)=O
OpenEye OEToolkits 2.0.7	C[C@@H](Cc1ccc(cc1)Br)C(=O)N
CACTVS 3.385	C[CH](Cc1ccc(Br)cc1)C(N)=O
OpenEye OEToolkits 2.0.7	CC(Cc1ccc(cc1)Br)C(=O)N
ACDLabs 12.01	c1cc(ccc1CC(C)C(N)=O)Br

Name:

(2R)-3-(4-bromophenyl)-2-methylpropanamide

ZINC:

ZINC000096487410

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).