Chemical Components in the PDB

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CDI : Summary

Code

CDI

One-letter code

X

Molecule name

2C-METHYL-D-ERYTHRITOL 2,4-CYCLODIPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,4S,6S,7R)-6-(hydroxymethyl)-6-methyl-1,3,5,2,4-trioxadiphosphocane-2,4,7-triol 2,4-dioxide
OpenEye OEToolkits 1.5.0 (2R,4S,6S,7R)-2,4-dihydroxy-6-(hydroxymethyl)-6-methyl-2,4-dioxo-1,3,5-trioxa-2$l^{5},4$l^{5}-diphosphacyclooctan-7-ol

Formula

C5 H12 O9 P2

Formal charge

0

Molecular weight

278.091 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P1(OP(=O)(OCC(O)C(O1)(C)CO)O)O
SMILES CACTVS 3.341 C[C]1(CO)O[P](O)(=O)O[P](O)(=O)OC[CH]1O
SMILES OpenEye OEToolkits 1.5.0 CC1(C(COP(=O)(OP(=O)(O1)O)O)O)CO
Canonical SMILES CACTVS 3.341 C[C@@]1(CO)O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@]1([C@@H](CO[P@](=O)(O[P@](=O)(O1)O)O)O)CO

IUPAC InChI

InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5+/m1/s1

IUPAC InChI key

SFRQRNJMIIUYDI-UHNVWZDZSA-N
CDI

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-09-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned