BioLiP

PDB

BioLiP

PDB CCD ID:

W4T

Number of entries in BioLiP:

Chemical formula:

C9 H10 Br N O2

InChI:

InChI=1S/C9H10BrNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1

InChIKey:

RLYAXKJHJUXZOT-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](CC(O)=O)c1cccc(Br)c1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Br)C(CC(=O)O)N
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Br)[C@H](CC(=O)O)N
CACTVS 3.385	N[C@@H](CC(O)=O)c1cccc(Br)c1

Name:

3-bromo-S-beta-phenylalanine;
(3S)-3-azanyl-3-(3-bromophenyl)propanoic acid

ZINC:

ZINC000000170060

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).