Chemical Components in the PDB

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PNY : Summary

Code

PNY

One-letter code

X

Molecule name

(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide

Synonyms

pantetheine
(R)-2,4-Dihydroxy-N-(3-((2-mercaptoethyl)amino)-3-oxopropyl)-3,3-dimethylbutanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide
OpenEye OEToolkits 1.7.0 (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide

Formula

C11 H22 N2 O4 S

Formal charge

0

Molecular weight

278.368 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCS)CCNC(=O)C(O)C(C)(C)CO
SMILES CACTVS 3.370 CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCCS
SMILES OpenEye OEToolkits 1.7.0 CC(C)(CO)C(C(=O)NCCC(=O)NCCS)O
Canonical SMILES CACTVS 3.370 CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O

IUPAC InChI

InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1

IUPAC InChI key

ZNXZGRMVNNHPCA-VIFPVBQESA-N
PNY

wwPDB Information

Atom count

40 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-06

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned