Chemical Components in the PDB

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4PS : Summary

Code

4PS

One-letter code

X

Molecule name

4'-diphospho pantetheine

Synonyms

N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-N-(2-sulfanylethyl)-beta-alaninamide

Systematic names

ProgramVersionName
ACDLabs 11.02 N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-N-(2-sulfanylethyl)-beta-alaninamide
OpenEye OEToolkits 1.6.1 [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate

Formula

C11 H24 N2 O10 P2 S

Formal charge

0

Molecular weight

438.328 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)O
SMILES CACTVS 3.352 CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
SMILES OpenEye OEToolkits 1.7.0 CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Canonical SMILES CACTVS 3.352 CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)(CO[P@](=O)(O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O

IUPAC InChI

InChI=1S/C11H24N2O10P2S/c1-11(2,7-22-25(20,21)23-24(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-26/h9,15,26H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H,20,21)(H2,17,18,19)/t9-/m0/s1

IUPAC InChI key

UQURMDBHCKDEJS-VIFPVBQESA-N
4PS

wwPDB Information

Atom count

50 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-26

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned