Chemical Components in the PDB

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ZPD : Summary

Code

ZPD

One-letter code

X

Molecule name

(4S,8R,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl (1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl hydrogen (R)-phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S,8R,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl (1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl hydrogen (R)-phosphate
OpenEye OEToolkits 2.0.7 [(1~{R},2~{S},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-2,3,4-tris(oxidanyl)cyclohexyl] [(4~{S},8~{R},12~{S},16~{S},20~{S})-4,8,12,16,20-pentamethylheptacosyl] hydrogen phosphate

Formula

C39 H79 O8 P

Formal charge

0

Molecular weight

707.014 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1C(CC(OP(=O)(O)OCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCC)C(O)C1O)CO
SMILES CACTVS 3.385 CCCCCCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCCO[P](O)(=O)O[CH]1C[CH](CO)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(=O)(O)OC1CC(C(C(C1O)O)O)CO
Canonical SMILES CACTVS 3.385 CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCO[P](O)(=O)O[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCOP(=O)(O)O[C@@H]1C[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO

IUPAC InChI

InChI=1S/C39H79O8P/c1-7-8-9-10-11-17-30(2)18-12-19-31(3)20-13-21-32(4)22-14-23-33(5)24-15-25-34(6)26-16-27-46-48(44,45)47-36-28-35(29-40)37(41)39(43)38(36)42/h30-43H,7-29H2,1-6H3,(H,44,45)/t30-,31-,32-,33+,34-,35+,36+,37+,38+,39-/m0/s1

IUPAC InChI key

IWZOWMVCZCJZJF-CFXBQQDPSA-N
ZPD

wwPDB Information

Atom count

127 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-18

Last modified at

2021-11-12

Status

Released

Obsoleted

Not Assigned