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BioLiP

PDB CCD ID: 1FT
Number of entries in BioLiP: 0
Chemical formula: C12 H23 O13 P S
InChI: InChI=1S/C12H23O13PS/c13-1-3-10(7(16)8(17)11(19)24-3)27-12-9(18)6(15)5(14)4(25-12)2-23-26(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4+,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1
InChIKey: XGJJBBUPFWZKFA-GABYZZBISA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1S[C@@H]2O[C@@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1S[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]2O
OpenEye OEToolkits 1.7.6C(C1C(C(C(C(O1)O)O)O)SC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)COP(=O)(O)O)O)O)O)O
ACDLabs 12.01O=P(O)(O)OCC2OC(SC1C(OC(O)C(O)C1O)CO)C(O)C(O)C2O
Name:4-S-(6-O-phosphono-alpha-L-idopyranosyl)-4-thio-beta-D-glucopyranose;
thiocellobiose-6P
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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