Chemical Components in the PDB

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1S3 : Summary

Code

1S3

One-letter code

X

Molecule name

(2R,3aR,5R,6S,7S,7aR)-5-(hydroxymethyl)tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyran-2,6,7-triol 2-oxide

Synonyms

Glucose1,2cyclic phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3aR,5R,6S,7S,7aR)-5-(hydroxymethyl)tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyran-2,6,7-triol 2-oxide
OpenEye OEToolkits 1.7.6 (3aR,5R,6S,7S,7aR)-5-(hydroxymethyl)-2-oxidanyl-2-oxidanylidene-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyran-6,7-diol

Formula

C6 H11 O8 P

Formal charge

0

Molecular weight

242.121 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P1(OC2C(O)C(O)C(OC2O1)CO)O
SMILES CACTVS 3.370 OC[CH]1O[CH]2O[P](O)(=O)O[CH]2[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 C(C1C(C(C2C(O1)OP(=O)(O2)O)O)O)O
Canonical SMILES CACTVS 3.370 OC[C@H]1O[C@@H]2O[P](O)(=O)O[C@@H]2[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 C([C@@H]1[C@H]([C@@H]([C@@H]2[C@H](O1)OP(=O)(O2)O)O)O)O

IUPAC InChI

InChI=1S/C6H11O8P/c7-1-2-3(8)4(9)5-6(12-2)14-15(10,11)13-5/h2-9H,1H2,(H,10,11)/t2-,3-,4+,5-,6-/m1/s1

IUPAC InChI key

PUJJEEQZLDDQPG-VFUOTHLCSA-N
1S3

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Saccharide

Type description

D-SACCHARIDE

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-15

Last modified at

2013-12-06

Status

Released

Obsoleted

Not Assigned