BioLiP

PDB

BioLiP

PDB CCD ID:

KAS

Number of entries in BioLiP:

Chemical formula:

C10 H11 B N3 O7 P

InChI:

InChI=1S/C10H11BN3O7P/c15-10(16)8-3-1-2-7(4-8)9-5-14(13-12-9)6-11(17)21-22(18,19)20/h1-5,17H,6H2,(H,15,16)(H2,18,19,20)

InChIKey:

HJSPORKXLABRNX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OC(c1cccc(c1)c2cn(CB(OP(=O)(O)O)O)nn2)=O
OpenEye OEToolkits 2.0.7	B(Cn1cc(nn1)c2cccc(c2)C(=O)O)(O)OP(=O)(O)O
CACTVS 3.385	OB(Cn1cc(nn1)c2cccc(c2)C(O)=O)O[P](O)(O)=O

Name:

3-(1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid

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).