Chemical Components in the PDB

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1FT : Summary

Code

1FT

One-letter code

X

Molecule name

4-S-(6-O-phosphono-alpha-L-idopyranosyl)-4-thio-beta-D-glucopyranose

Synonyms

thiocellobiose-6P

Systematic names

ProgramVersionName
ACDLabs 12.01 4-S-(6-O-phosphono-alpha-L-idopyranosyl)-4-thio-beta-D-glucopyranose
OpenEye OEToolkits 1.7.6 [(2S,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]sulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate

Formula

C12 H23 O13 P S

Formal charge

0

Molecular weight

438.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC2OC(SC1C(OC(O)C(O)C1O)CO)C(O)C(O)C2O
SMILES CACTVS 3.370 OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1S[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.7.6 C(C1C(C(C(C(O1)O)O)O)SC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)O
Canonical SMILES CACTVS 3.370 OC[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
Canonical SMILES OpenEye OEToolkits 1.7.6 C([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

IUPAC 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

IUPAC InChI key

XGJJBBUPFWZKFA-GABYZZBISA-N
1FT

wwPDB Information

Atom count

50 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-17

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned