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- ChemComp-3E3: (2S,3S)-3-amino-N-(2,4-dimethylphenyl)-2-hydroxy-5-methylhexanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 3E3
NameName: (2S,3S)-3-amino-N-(2,4-dimethylphenyl)-2-hydroxy-5-methylhexanamide

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Chemical information

Composition
Formula: C15H24N2O2 / Number of atoms: 43 / Formula weight: 264.363 / Formal charge: 0
Others

4r02

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3000 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4R02
History
Create componentAug 5, 2014
Initial releaseAug 13, 2014
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 12.01O=C(Nc1ccc(cc1C)C)C(O)C(N)CC(C)C
CACTVS 3.385CC(C)C[CH](N)[CH](O)C(=O)Nc1ccc(C)cc1C
OpenEye OEToolkits 1.7.6Cc1ccc(c(c1)C)NC(=O)C(C(CC(C)C)N)O

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](N)[C@H](O)C(=O)Nc1ccc(C)cc1C
OpenEye OEToolkits 1.7.6Cc1ccc(c(c1)C)NC(=O)[C@H]([C@H](CC(C)C)N)O

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InChI

InChI 1.03InChI=1S/C15H24N2O2/c1-9(2)7-12(16)14(18)15(19)17-13-6-5-10(3)8-11(13)4/h5-6,8-9,12,14,18H,7,16H2,1-4H3,(H,17,19)/t12-,14-/m0/s1

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InChIKey

InChI 1.03XWFQWPNLHKGJIR-JSGCOSHPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3S)-3-amino-N-(2,4-dimethylphenyl)-2-hydroxy-5-methylhexanamide
OpenEye OEToolkits 1.7.6(2S,3S)-3-azanyl-N-(2,4-dimethylphenyl)-5-methyl-2-oxidanyl-hexanamide

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