BioLiP

PDB

BioLiP

PDB CCD ID:

A1JE3

Number of entries in BioLiP:

Chemical formula:

C13 H15 F N2 O4

InChI:

InChI=1S/C13H15FN2O4/c14-7-2-1-3-8(4-7)16-13(17)20-10-6-19-11-9(15)5-18-12(10)11/h1-4,9-12H,5-6,15H2,(H,16,17)/t9-,10+,11+,12-/m0/s1

InChIKey:

LUQVOMHSYFZMFI-QCNOEVLYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)F)NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3N
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)F)NC(=O)OC2COC3C2OCC3N
CACTVS 3.385	N[CH]1CO[CH]2[CH](CO[CH]12)OC(=O)Nc3cccc(F)c3
CACTVS 3.385	N[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)OC(=O)Nc3cccc(F)c3

Name:

[(3~{S},3~{a}~{R},6~{R},6~{a}~{S})-3-azanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl] ~{N}-(3-fluorophenyl)carbamate

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).