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- ChemComp-C0D: (2R)-2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: C0D
NameName: (2R)-2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide

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Chemical information

Composition
Formula: C14H28N2O3 / Number of atoms: 47 / Formula weight: 272.384 / Formal charge: 0
Others

6awi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C0D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AWI
History
Create componentSep 6, 2017
Initial releaseSep 12, 2018
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01CC(C(O)C(=O)NCCC(=O)NCCCCC)(C)C
CACTVS 3.385CCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)C
OpenEye OEToolkits 2.0.6CCCCCNC(=O)CCNC(=O)C(C(C)(C)C)O

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SMILES CANONICAL

CACTVS 3.385CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C
OpenEye OEToolkits 2.0.6CCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)C)O

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InChI

InChI 1.03InChI=1S/C14H28N2O3/c1-5-6-7-9-15-11(17)8-10-16-13(19)12(18)14(2,3)4/h12,18H,5-10H2,1-4H3,(H,15,17)(H,16,19)/t12-/m0/s1

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InChIKey

InChI 1.03ZNKPIBQTIYRSDI-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide
OpenEye OEToolkits 2.0.6(2~{R})-3,3-dimethyl-2-oxidanyl-~{N}-[3-oxidanylidene-3-(pentylamino)propyl]butanamide

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PDB entries

Showing all 1 items

PDB-6awi:
Staphylococcus aureus Type II pantothenate kinase in complex with ADP and pantothenate analog Deoxy-N5Pan

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