Chemical Components in the PDB

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PNS : Summary

Code

PNS

One-letter code

X

Molecule name

4'-PHOSPHOPANTETHEINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide
OpenEye OEToolkits 1.5.0 [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate

Formula

C11 H23 N2 O7 P S

Formal charge

0

Molecular weight

358.348 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
SMILES CACTVS 3.341 CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
SMILES OpenEye OEToolkits 1.5.0 CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Canonical SMILES CACTVS 3.341 CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O

IUPAC InChI

InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1

IUPAC InChI key

JDMUPRLRUUMCTL-VIFPVBQESA-N
PNS

wwPDB Information

Atom count

45 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned