Chemical Components in the PDB

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8TE : Summary

Code

8TE

One-letter code

X

Molecule name

p-Methylphosphonatocalix[4]arene

Systematic names

Not Assigned

Formula

C32 H36 O16 P4

Formal charge

0

Molecular weight

800.514 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1c2Cc3cc(C[P](O)(O)=O)cc(Cc4cc(C[P](O)(O)=O)cc(Cc5cc(C[P](O)(O)=O)cc(Cc1cc(C[P](O)(O)=O)c2)c5O)c4O)c3O
SMILES OpenEye OEToolkits 2.0.6 c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)C2)CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)O)CP(=O)(O)O
Canonical SMILES CACTVS 3.385 Oc1c2Cc3cc(C[P](O)(O)=O)cc(Cc4cc(C[P](O)(O)=O)cc(Cc5cc(C[P](O)(O)=O)cc(Cc1cc(C[P](O)(O)=O)c2)c5O)c4O)c3O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)C2)CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)O)CP(=O)(O)O

IUPAC InChI

InChI=1S/C32H36O16P4/c33-29-21-1-17(13-49(37,38)39)2-22(29)10-24-5-19(15-51(43,44)45)6-27(31(24)35)12-28-8-20(16-52(46,47)48)7-26(32(28)36)11-25-4-18(14-50(40,41)42)3-23(9-21)30(25)34/h1-8,33-36H,9-16H2,(H2,37,38,39)(H2,40,41,42)(H2,43,44,45)(H2,46,47,48)

IUPAC InChI key

HXGDFDVLRPRMJW-UHFFFAOYSA-N
8TE

wwPDB Information

Atom count

88 (52 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-07

Last modified at

2018-03-09

Status

Released

Obsoleted

Not Assigned