Chemical Components in the PDB

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XYT : Summary

Code

XYT

One-letter code

X

Molecule name

Cellobiose-6-phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate

Formula

C12 H23 O14 P

Formal charge

0

Molecular weight

422.276 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 2.0.6 C(C1C(C(C(C(O1)O)O)O)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 2.0.6 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O

IUPAC InChI

InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(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

ITPHOIFCAFNCLL-QRZGKKJRSA-N
XYT

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

2017-07-25

Last modified at

2017-10-13

Status

Released

Obsoleted

Not Assigned