Chemical Components in the PDB

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I4P : Summary

Code

I4P

One-letter code

X

Molecule name

(1S,3R,4R,6S)-1,3,4,6-TETRAPKISPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,2R,3r,4S,5S,6s)-3,6-dihydroxycyclohexane-1,2,4,5-tetrayl tetrakis[dihydrogen (phosphate)]
OpenEye OEToolkits 1.5.0 [(1R,3S,4S,6R)-2,5-dihydroxy-3,4,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate

Formula

C6 H16 O18 P4

Formal charge

0

Molecular weight

500.075 Da

SMILES

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

IUPAC InChI

InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4+,5-,6+

IUPAC InChI key

ZAWIXNGTTZTBKV-JMVOWJSSSA-N
I4P

wwPDB Information

Atom count

44 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-03-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned