BioLiP

PDB

BioLiP

PDB CCD ID:

A1ENY

Number of entries in BioLiP:

Chemical formula:

C15 H19 B F N3 O5

InChI:

InChI=1S/C15H19BFN3O5/c17-5-6-19-15(18)20-7-10(8-20)24-11-2-1-9-3-4-16(23)25-13(9)12(11)14(21)22/h1-2,10,23H,3-8H2,(H2,18,19)(H,21,22)

InChIKey:

GBFZBMDALAIOHB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C(\NCCF)/N1CC(C1)Oc2ccc3c(c2C(=O)O)OB(CC3)O
OpenEye OEToolkits 2.0.7	B1(CCc2ccc(c(c2O1)C(=O)O)OC3CN(C3)C(=N)NCCF)O
CACTVS 3.385	OB1CCc2ccc(OC3CN(C3)C(=N)NCCF)c(C(O)=O)c2O1

Name:

7-[1-[~{N}-(2-fluoranylethyl)carbamimidoyl]azetidin-3-yl]oxy-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).