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ZGS : Summary

Code

ZGS

One-letter code

X

Molecule name

[(2~{R})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S,7R,18Z,21Z,24Z)-4,7-dihydroxy-N,N,N-trimethyl-4,10-dioxo-3,5,9-trioxa-4lambda~5~-phosphaheptacosa-18,21,24-trien-1-aminium
OpenEye OEToolkits 2.0.7 trimethyl-[2-[[(2~{R})-3-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxyethyl]azanium

Formula

C26 H49 N O7 P

Formal charge

1

Molecular weight

518.644 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C[N+](C)(C)CCOP(O)(=O)OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
SMILES CACTVS 3.385 CCC=CCC=CCC=CCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OCC[N+](C)(C)C
SMILES OpenEye OEToolkits 2.0.7 CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O
Canonical SMILES CACTVS 3.385 CC\C=C/C/C=C\C\C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OCC[N+](C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O

IUPAC InChI

InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/p+1/b7-6-,10-9-,13-12-/t25-/m1/s1

IUPAC InChI key

WKQNRCYKYCKESD-YVHLTTHBSA-O
ZGS

wwPDB Information

Atom count

84 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-21

Last modified at

2021-06-11

Status

Released

Obsoleted

Not Assigned