BioLiP

PDB

BioLiP

PDB CCD ID:

NGT

Number of entries in BioLiP:

Chemical formula:

C8 H13 N O4 S

InChI:

InChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6-,7-,8-/m1/s1

InChIKey:

DRHXTSWSUAJOJZ-FMDGEEDCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1=NC2C(C(C(OC2S1)CO)O)O
ACDLabs 10.04	N1=C(SC2OC(C(O)C(O)C12)CO)C
OpenEye OEToolkits 1.5.0	CC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O
CACTVS 3.341	CC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
CACTVS 3.341	CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1

Name:

3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL

ChEMBL:

CHEMBL257158

DrugBank:

DB03747

ZINC:

ZINC000016051892

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).