BioLiP

PDB

BioLiP

PDB CCD ID:

A0V

Number of entries in BioLiP:

Chemical formula:

C4 H7 B N3 O7 P

InChI:

InChI=1S/C4H7BN3O7P/c9-4(10)3-1-8(7-6-3)2-5(11)15-16(12,13)14/h1,11H,2H2,(H,9,10)(H2,12,13,14)

InChIKey:

AEBNZGMSDDIREX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OB(Cn1cc(nn1)C(O)=O)O[P](O)(O)=O
ACDLabs 12.01	C(B(OP(O)(O)=O)O)n1nnc(c1)C(O)=O
OpenEye OEToolkits 2.0.6	B(Cn1cc(nn1)C(=O)O)(O)OP(=O)(O)O

Name:

1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazole-4-carboxylic 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).