Chemical Components in the PDB

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035 : Summary

Code

035

One-letter code

X

Molecule name

(2S)-2,7-bis(phosphonooxy)heptanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2,7-bis(phosphonooxy)heptanoic acid
OpenEye OEToolkits 1.7.0 (2S)-2,7-diphosphonooxyheptanoic acid

Formula

C7 H16 O10 P2

Formal charge

0

Molecular weight

322.143 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(OP(=O)(O)O)CCCCCOP(=O)(O)O
SMILES CACTVS 3.370 OC(=O)[CH](CCCCCO[P](O)(O)=O)O[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.0 C(CCC(C(=O)O)OP(=O)(O)O)CCOP(=O)(O)O
Canonical SMILES CACTVS 3.370 OC(=O)[C@H](CCCCCO[P](O)(O)=O)O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C(CC[C@@H](C(=O)O)OP(=O)(O)O)CCOP(=O)(O)O

IUPAC InChI

InChI=1S/C7H16O10P2/c8-7(9)6(17-19(13,14)15)4-2-1-3-5-16-18(10,11)12/h6H,1-5H2,(H,8,9)(H2,10,11,12)(H2,13,14,15)/t6-/m0/s1

IUPAC InChI key

OZYHUBGACYJJJF-LURJTMIESA-N
035

wwPDB Information

Atom count

35 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned