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- ChemComp-C0G: (2R)-N-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-3-oxopropyl)-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: C0G
NameName: (2R)-N-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-3-oxopropyl)-2-hydroxy-3,3-dimethylbutanamide

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Chemical information

Composition
Formula: C17H24N2O5 / Number of atoms: 48 / Formula weight: 336.383 / Formal charge: 0
Others

6awg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C0G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AWG
History
Create componentSep 6, 2017
Initial releaseSep 12, 2018
External linksUniChem / ChemSpider / PubChem / 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)NCc2cc1OCOc1cc2)(C)C
CACTVS 3.385CC(C)(C)[CH](O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1
OpenEye OEToolkits 2.0.6CC(C)(C)C(C(=O)NCCC(=O)NCc1ccc2c(c1)OCO2)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1
OpenEye OEToolkits 2.0.6CC(C)(C)[C@H](C(=O)NCCC(=O)NCc1ccc2c(c1)OCO2)O

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InChI

InChI 1.03InChI=1S/C17H24N2O5/c1-17(2,3)15(21)16(22)18-7-6-14(20)19-9-11-4-5-12-13(8-11)24-10-23-12/h4-5,8,15,21H,6-7,9-10H2,1-3H3,(H,18,22)(H,19,20)/t15-/m0/s1

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InChIKey

InChI 1.03CABNSQJZPOAZEV-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-N-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-3-oxopropyl)-2-hydroxy-3,3-dimethylbutanamide
OpenEye OEToolkits 2.0.6(2~{R})-~{N}-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxidanylidene-propyl]-3,3-dimethyl-2-oxidanyl-butanamide

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PDB entries

Showing all 1 items

PDB-6awg:
Staphylococcus aureus Type II pantothenate kinase in complex with nucleotides and pantothenate analog Deoxy-N190Pan

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