Chemical Components in the PDB

pdbe.org/chem
spacer

CAP : Summary

Code

CAP

One-letter code

X

Molecule name

2-CARBOXYARABINITOL-1,5-DIPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-O-phosphono-2-C-[(phosphonooxy)methyl]-D-ribonic acid
OpenEye OEToolkits 1.5.0 (2R,3R,4R)-2,3,4-trihydroxy-5-phosphonooxy-2-(phosphonooxymethyl)pentanoic acid

Formula

C6 H14 O13 P2

Formal charge

0

Molecular weight

356.115 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC(O)C(O)C(O)(C(=O)O)COP(=O)(O)O
SMILES CACTVS 3.341 O[CH](CO[P](O)(O)=O)[CH](O)[C](O)(CO[P](O)(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(C(C(C(COP(=O)(O)O)(C(=O)O)O)O)O)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@](O)(CO[P](O)(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@H]([C@H]([C@](COP(=O)(O)O)(C(=O)O)O)O)O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C6H14O13P2/c7-3(1-18-20(12,13)14)4(8)6(11,5(9)10)2-19-21(15,16)17/h3-4,7-8,11H,1-2H2,(H,9,10)(H2,12,13,14)(H2,15,16,17)/t3-,4-,6-/m1/s1

IUPAC InChI key

ITHCSGCUQDMYAI-ZMIZWQJLSA-N
CAP

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Saccharide

Type description

SACCHARIDE

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned