BioLiP

PDB

BioLiP

PDB CCD ID:

7D8

Number of entries in BioLiP:

Chemical formula:

C8 H13 F O3

InChI:

InChI=1S/C8H13FO3/c9-5-1-4-2-8(4,3-10)7(12)6(5)11/h4-7,10-12H,1-3H2/t4-,5-,6+,7+,8-/m0/s1

InChIKey:

QSRAFSPBHBMPLO-TXXZRHAASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C1C2CC2(C(C(C1F)O)O)CO
OpenEye OEToolkits 2.0.6	C1[C@H]2C[C@]2([C@@H]([C@@H]([C@H]1F)O)O)CO
CACTVS 3.385	OC[C]12C[CH]1C[CH](F)[CH](O)[CH]2O
CACTVS 3.385	OC[C@@]12C[C@@H]1C[C@H](F)[C@@H](O)[C@H]2O

Name:

(1~{R},2~{S},3~{S},4~{S},6~{R})-4-fluoranyl-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3-diol

ZINC:

ZINC000584905431

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).