Chemical Components in the PDB

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HY4 : Summary

Code

HY4

One-letter code

X

Molecule name

(2R)-2,3-dibutoxypropyl hydrogen (S)-propylphosphonate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2,3-dibutoxypropyl hydrogen (S)-propylphosphonate
OpenEye OEToolkits 1.7.6 [(2R)-2,3-dibutoxypropoxy]-propyl-phosphinic acid

Formula

C14 H31 O5 P

Formal charge

0

Molecular weight

310.367 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(OCC(OCCCC)COCCCC)(O)CCC
SMILES CACTVS 3.385 CCCCOC[CH](CO[P](O)(=O)CCC)OCCCC
SMILES OpenEye OEToolkits 1.7.6 CCCCOCC(COP(=O)(CCC)O)OCCCC
Canonical SMILES CACTVS 3.385 CCCCOC[C@H](CO[P](O)(=O)CCC)OCCCC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCOC[C@H](COP(=O)(CCC)O)OCCCC

IUPAC InChI

InChI=1S/C14H31O5P/c1-4-7-9-17-12-14(18-10-8-5-2)13-19-20(15,16)11-6-3/h14H,4-13H2,1-3H3,(H,15,16)/t14-/m1/s1

IUPAC InChI key

WAMWNDWVNQLPHK-CQSZACIVSA-N
HY4

wwPDB Information

Atom count

51 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-16

Last modified at

2014-06-06

Status

Released

Obsoleted

Not Assigned