BioLiP

PDB

BioLiP

PDB CCD ID:

A1EN8

Number of entries in BioLiP:

Chemical formula:

C13 H13 B F N3 O4

InChI:

InChI=1S/C13H13BFN3O4/c15-5-10-7-18(17-16-10)6-9-2-1-8-3-4-14(21)22-12(8)11(9)13(19)20/h1-2,7,21H,3-6H2,(H,19,20)

InChIKey:

VWUFDBKYKCVZPQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OB1CCc2ccc(Cn3cc(CF)nn3)c(C(O)=O)c2O1
OpenEye OEToolkits 2.0.7	B1(CCc2ccc(c(c2O1)C(=O)O)Cn3cc(nn3)CF)O

Name:

7-[[4-(fluoranylmethyl)-1,2,3-triazol-1-yl]methyl]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-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).