Chemical Components in the PDB

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6O8 : Summary

Code

6O8

One-letter code

X

Molecule name

(4R,7S)-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-7-[(pentanoyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphatetradecan-1-aminium

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R,7S)-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-7-[(pentanoyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphatetradecan-1-aminium
OpenEye OEToolkits 2.0.4 2-[[(2~{S})-2-hexanoyloxy-3-pentanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

Formula

C19 H39 N O8 P

Formal charge

1

Molecular weight

440.489 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCCCC(OCC(OC(=O)CCCCC)COP(OCC[N+](C)(C)C)(O)=O)=O
SMILES CACTVS 3.385 CCCCCC(=O)O[CH](COC(=O)CCCC)CO[P](O)(=O)OCC[N+](C)(C)C
SMILES OpenEye OEToolkits 2.0.4 CCCCCC(=O)OC(COC(=O)CCCC)COP(=O)(O)OCC[N+](C)(C)C
Canonical SMILES CACTVS 3.385 CCCCCC(=O)O[C@@H](COC(=O)CCCC)CO[P](O)(=O)OCC[N+](C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.4 CCCCCC(=O)O[C@@H](COC(=O)CCCC)COP(=O)(O)OCC[N+](C)(C)C

IUPAC InChI

InChI=1S/C19H38NO8P/c1-6-8-10-12-19(22)28-17(15-25-18(21)11-9-7-2)16-27-29(23,24)26-14-13-20(3,4)5/h17H,6-16H2,1-5H3/p+1/t17-/m0/s1

IUPAC InChI key

IZTOQGOABQJQQN-KRWDZBQOSA-O
6O8

wwPDB Information

Atom count

68 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-12

Last modified at

2016-05-20

Status

Released

Obsoleted

Not Assigned