Chemical Components in the PDB

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2IP : Summary

Code

2IP

One-letter code

X

Molecule name

D-MYO-INOSITOL-1,4-BISPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,2R,3R,4S,5R,6S)-2,3,5,6-tetrahydroxycyclohexane-1,4-diyl bis[dihydrogen (phosphate)]
OpenEye OEToolkits 1.5.0 [(2S,3R,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxy-cyclohexyl] dihydrogen phosphate

Formula

C6 H14 O12 P2

Formal charge

0

Molecular weight

340.116 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1O)(O)O
SMILES CACTVS 3.341 O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O)[CH]1O[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1(C(C(C(C(C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.341 O[C@@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 [C@@H]1([C@H](C([C@@H]([C@H](C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5-,6+/m1/s1

IUPAC InChI key

PELZSPZCXGTUMR-GTTIYYRPSA-N
2IP

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-03-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned