BioLiP

PDB

BioLiP

PDB CCD ID:

A1JDI

Number of entries in BioLiP:

Chemical formula:

C11 H9 B F N O2

InChI:

InChI=1S/C11H9BFNO2/c13-8-2-1-3-9-11(8)10-6(5-14)4-7(10)12(15)16-9/h1-3,6-7,10,15H,4H2/t6-,7+,10-/m0/s1

InChIKey:

HJELYBQKKZFUDV-PJKMHFRUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	B1(C2CC(C2c3c(cccc3F)O1)C#N)O
CACTVS 3.385	OB1Oc2cccc(F)c2[C@H]3[C@@H](C[C@@H]13)C#N
OpenEye OEToolkits 2.0.7	B1([C@@H]2C[C@H]([C@@H]2c3c(cccc3F)O1)C#N)O
CACTVS 3.385	OB1Oc2cccc(F)c2[CH]3[CH](C[CH]13)C#N

Name:

(1~{R},2~{a}~{R},8~{b}~{R})-8-fluoranyl-3-oxidanyl-1,2,2~{a},8~{b}-tetrahydrocyclobuta[c][1,2]benzoxaborinine-1-carbonitrile

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).