BioLiP

PDB

BioLiP

PDB CCD ID:

NGW

Number of entries in BioLiP:

Chemical formula:

C8 H15 N O4 S

InChI:

InChI=1S/C8H15NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h3-12H,2H2,1H3/t3-,4+,5+,6+,7+,8+/m0/s1

InChIKey:

XWPUWEBFKDEDIF-GUHFPMLUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC1NC2C(C(C(OC2S1)CO)O)O
CACTVS 3.385	C[CH]1N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
CACTVS 3.385	C[C@H]1N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
OpenEye OEToolkits 1.9.2	C[C@H]1N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O
ACDLabs 12.01	O1C(C(O)C(O)C2NC(SC12)C)CO

Name:

(2S,3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazole-6,7-diol

ZINC:

ZINC000024610608

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).