BioLiP

PDB

BioLiP

PDB CCD ID:

BRH

Number of entries in BioLiP:

Chemical formula:

C6 H7 Br N2 O4

InChI:

InChI=1S/C6H7BrN2O4/c7-4-3(13-9-5(4)10)1-2(8)6(11)12/h2H,1,8H2,(H,9,10)(H,11,12)

InChIKey:

JRTOQOAGTSUNHA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C(c1c(c(no1)O)Br)C(C(=O)O)N
ACDLabs 10.04	Brc1c(onc1O)CC(C(=O)O)N
CACTVS 3.341	NC(Cc1onc(O)c1Br)C(O)=O

Name:

(S)-2-AMINO-3-(4-BROMO-3-HYDROXY-ISOXAZOL-5-YL)PROPIONIC ACID;
BR-HIBO

ChEMBL:

CHEMBL73698

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).