BioLiP

PDB

BioLiP

PDB CCD ID:

G3Y

Number of entries in BioLiP:

Chemical formula:

C12 H15 N O3 S

InChI:

InChI=1S/C12H15NO3S/c13-9-8-6-15-12(16-8)11(10(9)14)17-7-4-2-1-3-5-7/h1-5,8-12,14H,6,13H2/t8-,9+,10-,11+,12-/m0/s1

InChIKey:

OFCUYBHPAYPQJR-MJDLHHQISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)SC2C(C(C3COC2O3)N)O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)S[C@@H]2[C@H]([C@@H]([C@@H]3CO[C@H]2O3)N)O
CACTVS 3.385	N[CH]1[CH]2CO[CH](O2)[CH](Sc3ccccc3)[CH]1O
CACTVS 3.385	N[C@@H]1[C@@H]2CO[C@@H](O2)[C@H](Sc3ccccc3)[C@H]1O

Name:

(1~{R},2~{S},3~{S},4~{R},5~{S})-2-azanyl-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol

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).