BioLiP

PDB

BioLiP

PDB CCD ID:

FSA

Number of entries in BioLiP:

Chemical formula:

C8 H14 O7 S

InChI:

InChI=1S/C8H14O7S/c9-4-1-15-8(14,7(13)6(4)12)3-16-2-5(10)11/h4,6-7,9,12-14H,1-3H2,(H,10,11)/t4-,6-,7+,8-/m1/s1

InChIKey:

UORIXTGMSRMKDZ-CCXZUQQUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C1C(C(C(C(O1)(CSCC(=O)O)O)O)O)O
CACTVS 3.341	O[CH]1CO[C](O)(CSCC(O)=O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0	C1[C@H]([C@H]([C@@H]([C@](O1)(CSCC(=O)O)O)O)O)O
CACTVS 3.341	O[C@@H]1CO[C@](O)(CSCC(O)=O)[C@@H](O)[C@@H]1O
ACDLabs 10.04	O=C(O)CSCC1(O)OCC(O)C(O)C1O

Name:

1-S-(carboxymethyl)-1-thio-beta-D-fructopyranose;
1-S-(carboxymethyl)-1-thio-beta-D-fructose;
1-S-(carboxymethyl)-1-thio-D-fructose;
1-S-(carboxymethyl)-1-thio-fructose

ZINC:

ZINC000058649601

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).