BioLiP

PDB

BioLiP

PDB CCD ID:

YCS

Number of entries in BioLiP:

Chemical formula:

C9 H10 Br N O2

InChI:

InChI=1S/C9H10BrNO2/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H2,11,12)/t6-/m1/s1

InChIKey:

GBEDJWZQBGSKBM-ZCFIWIBFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](Oc1ccc(Br)cc1)C(N)=O
OpenEye OEToolkits 2.0.7	CC(C(=O)N)Oc1ccc(cc1)Br
OpenEye OEToolkits 2.0.7	C[C@H](C(=O)N)Oc1ccc(cc1)Br
CACTVS 3.385	C[C@@H](Oc1ccc(Br)cc1)C(N)=O

Name:

(2~{R})-2-(4-bromanylphenoxy)propanamide

ZINC:

ZINC000000616098

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).