BioLiP

PDB

BioLiP

PDB CCD ID:

D5V

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-/m1/s1

InChIKey:

OFCUYBHPAYPQJR-RMPHRYRLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)SC2C(C(C3COC2O3)N)O
OpenEye OEToolkits 2.0.6	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
ACDLabs 12.01	c1ccccc1SC2C(C(N)C3OC2OC3)O
CACTVS 3.385	N[C@@H]1[C@H]2CO[C@H](O2)[C@H](Sc3ccccc3)[C@H]1O

Name:

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

ZINC:

ZINC000012483342

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).