Chemical Components in the PDB

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PCP : Summary

Code

PCP

One-letter code

X

Molecule name

1-ALPHA-PYROPHOSPHORYL-2-ALPHA,3-ALPHA-DIHYDROXY-4-BETA-CYCLOPENTANE-METHANOL-5-PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,2R,3R,4R)-2,3-dihydroxy-4-[(phosphonooxy)methyl]cyclopentyl trihydrogen diphosphate
OpenEye OEToolkits 1.5.0 [(1S,2R,3R,4R)-2,3-dihydroxy-4-(phosphonooxymethyl)cyclopentyl] phosphono hydrogen phosphate

Formula

C6 H15 O13 P3

Formal charge

0

Molecular weight

388.097 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(OC1CC(C(O)C1O)COP(=O)(O)O)(O)OP(=O)(O)O
SMILES CACTVS 3.341 O[CH]1[CH](O)[CH](C[CH]1CO[P](O)(O)=O)O[P](O)(=O)O[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(C(C1OP(=O)(O)OP(=O)(O)O)O)O)COP(=O)(O)O
Canonical SMILES CACTVS 3.341 O[C@H]1[C@@H](O)[C@H](C[C@@H]1CO[P](O)(O)=O)O[P@@](O)(=O)O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@@H]([C@H]([C@H]([C@H]1O[P@](=O)(O)OP(=O)(O)O)O)O)COP(=O)(O)O

IUPAC InChI

InChI=1S/C6H15O13P3/c7-5-3(2-17-20(9,10)11)1-4(6(5)8)18-22(15,16)19-21(12,13)14/h3-8H,1-2H2,(H,15,16)(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6+/m1/s1

IUPAC InChI key

OICBXEWBKALHHB-MOJAZDJTSA-N
PCP

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned