Chemical Components in the PDB

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PN4 : Summary

Code

PN4

One-letter code

X

Molecule name

(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide

Synonyms

N-Pentylpantothenamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide
OpenEye OEToolkits 1.7.6 (2R)-3,3-dimethyl-2,4-bis(oxidanyl)-N-[3-oxidanylidene-3-(pentylamino)propyl]butanamide

Formula

C14 H28 N2 O4

Formal charge

0

Molecular weight

288.383 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCC(=O)NCCCCC)C(O)C(C)(C)CO
SMILES CACTVS 3.370 CCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO
SMILES OpenEye OEToolkits 1.7.6 CCCCCNC(=O)CCNC(=O)C(C(C)(C)CO)O
Canonical SMILES CACTVS 3.370 CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O

IUPAC InChI

InChI=1S/C14H28N2O4/c1-4-5-6-8-15-11(18)7-9-16-13(20)12(19)14(2,3)10-17/h12,17,19H,4-10H2,1-3H3,(H,15,18)(H,16,20)/t12-/m0/s1

IUPAC InChI key

HWNKKPMQPCHGBA-LBPRGKRZSA-N

Has sub-components

 PAF , BAL , AML
PN4

wwPDB Information

Atom count

48 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-24

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned