BioLiP

PDB

BioLiP

PDB CCD ID:

Q3M

Number of entries in BioLiP:

Chemical formula:

C10 H19 N O4 S

InChI:

InChI=1S/C10H19NO4S/c1-5(13)11-8-7(16-2)3-6(4-12)9(14)10(8)15/h6-10,12,14-15H,3-4H2,1-2H3,(H,11,13)/t6-,7+,8+,9+,10-/m1/s1

InChIKey:

ZYKRTEHWXBHGOU-SQQIUAQRSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CSC1CC(CO)C(O)C(O)C1NC(C)=O
OpenEye OEToolkits 2.0.7	CC(=O)N[C@H]1[C@H](C[C@@H]([C@@H]([C@@H]1O)O)CO)SC
OpenEye OEToolkits 2.0.7	CC(=O)NC1C(CC(C(C1O)O)CO)SC
CACTVS 3.385	CS[CH]1C[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O
CACTVS 3.385	CS[C@H]1C[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O

Name:

Methyl 2-(acetylamino)-2-deoxy-1-thio-alpha-D-galactopyranose;
N-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4-(hydroxymethyl)-6-(methylsulfanyl)cyclohexyl]acetamide

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).