Chemical Components in the PDB

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HXG : Summary

Code

HXG

One-letter code

X

Molecule name

1,2-dihexanoyl-sn-glycero-3-phosphocholine

Synonyms

(4R,7R)-7-(hexanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentadecan-1-aminium 4-oxide

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R,7R)-7-(hexanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentadecan-1-aminium 4-oxide
OpenEye OEToolkits 1.9.2 2-[[(2R)-2,3-di(hexanoyloxy)propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

Formula

C20 H41 N O8 P

Formal charge

1

Molecular weight

454.515 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC(OC(=O)CCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCC
SMILES CACTVS 3.385 CCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
SMILES OpenEye OEToolkits 1.9.2 CCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC
Canonical SMILES CACTVS 3.385 CCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
Canonical SMILES OpenEye OEToolkits 1.9.2 CCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC

IUPAC InChI

InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1/t18-/m1/s1

IUPAC InChI key

DVZARZBAWHITHR-GOSISDBHSA-O
HXG

wwPDB Information

Atom count

71 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-09

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned