BioLiP

PDB

BioLiP

PDB CCD ID:

MG5

Number of entries in BioLiP:

Chemical formula:

C15 H25 N O11 S

InChI:

InChI=1S/C15H25NO11S/c1-4-9(17)25-12-8(7-23-28(16,21)22)24-15(20)14(27-11(19)6-3)13(12)26-10(18)5-2/h8,12-15,20H,4-7H2,1-3H3,(H2,16,21,22)/t8-,12-,13+,14-,15-/m1/s1

InChIKey:

TUQHVAPJYYJQSN-VIPIRZDLSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCC(=O)O[CH]1[CH](O)O[CH](CO[S](N)(=O)=O)[CH](OC(=O)CC)[CH]1OC(=O)CC
CACTVS 3.370	CCC(=O)O[C@H]1[C@H](O)O[C@H](CO[S](N)(=O)=O)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
OpenEye OEToolkits 1.7.2	CCC(=O)OC1C(OC(C(C1OC(=O)CC)OC(=O)CC)O)COS(=O)(=O)N
OpenEye OEToolkits 1.7.2	CCC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)CC)OC(=O)CC)O)COS(=O)(=O)N
ACDLabs 12.01	O=S(=O)(OCC1OC(O)C(OC(=O)CC)C(OC(=O)CC)C1OC(=O)CC)N

Name:

2,3,4-tri-O-propanoyl-6-O-sulfamoyl-beta-D-glucopyranose;
2,3,4-tri-O-propanoyl-6-O-sulfamoyl-beta-D-glucose;
2,3,4-tri-O-propanoyl-6-O-sulfamoyl-D-glucose;
2,3,4-tri-O-propanoyl-6-O-sulfamoyl-glucose

ZINC:

ZINC000098209175

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).