BioLiP

PDB

BioLiP

PDB CCD ID:

A1EKC

Number of entries in BioLiP:

Chemical formula:

C12 H12 B F O4

InChI:

InChI=1S/C12H12BFO4/c1-6(7(2)12(15)16)11-10-8(13(17)18-11)4-3-5-9(10)14/h3-6,11,17H,2H2,1H3,(H,15,16)/t6-,11-/m1/s1

InChIKey:

ZCBYIGIEBWTKJG-KSBSHMNSSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H]([C@H]1OB(O)c2cccc(F)c12)C(=C)C(O)=O
OpenEye OEToolkits 2.0.7	B1(c2cccc(c2C(O1)C(C)C(=C)C(=O)O)F)O
OpenEye OEToolkits 2.0.7	B1(c2cccc(c2[C@H](O1)[C@H](C)C(=C)C(=O)O)F)O
CACTVS 3.385	C[CH]([CH]1OB(O)c2cccc(F)c12)C(=C)C(O)=O

Name:

(3~{R})-3-[(3~{R})-4-fluoranyl-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]-2-methylidene-butanoic 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).