Chemical Components in the PDB

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X15 : Summary

Code

X15

One-letter code

X

Molecule name

1,3-BISPHOSPHOGLYCERIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-hydroxy-1-oxopropane-1,3-diyl bis[dihydrogen (phosphate)]
OpenEye OEToolkits 1.6.1 phosphono (2R)-2-hydroxy-3-phosphonooxy-propanoate

Formula

C3 H8 O10 P2

Formal charge

0

Molecular weight

266.037 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC(O)C(=O)OP(=O)(O)O
SMILES CACTVS 3.352 O[CH](CO[P](O)(O)=O)C(=O)O[P](O)(O)=O
SMILES OpenEye OEToolkits 1.6.1 C(C(C(=O)OP(=O)(O)O)O)OP(=O)(O)O
Canonical SMILES CACTVS 3.352 O[C@H](CO[P](O)(O)=O)C(=O)O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 C([C@H](C(=O)OP(=O)(O)O)O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1

IUPAC InChI key

LJQLQCAXBUHEAZ-UWTATZPHSA-N
X15

wwPDB Information

Atom count

23 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-12-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned