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- ChemComp-AHS: (3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-ISOBUTYL-CARBAMIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: AHS
NameName: (3-amino-4-cyclohexyl-2-hydroxy-butyl)-isobutyl-carbamic acid

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Chemical information

Composition
Formula: C15H30N2O3 / Number of atoms: 50 / Formula weight: 286.41 / Formal charge: 0
Others

5er2

Type: peptide-like / PDB classification: HETAIN / One letter code: X / Three letter code: AHS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ER2
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
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(O)N(CC(C)C)CC(O)C(N)CC1CCCCC1
CACTVS 3.370CC(C)CN(C[CH](O)[CH](N)CC1CCCCC1)C(O)=O
OpenEye OEToolkits 1.7.0CC(C)CN(CC(C(CC1CCCCC1)N)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)CN(C[C@H](O)[C@@H](N)CC1CCCCC1)C(O)=O
OpenEye OEToolkits 1.7.0CC(C)CN(C[C@@H]([C@H](CC1CCCCC1)N)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C15H30N2O3/c1-11(2)9-17(15(19)20)10-14(18)13(16)8-12-6-4-3-5-7-12/h11-14,18H,3-10,16H2,1-2H3,(H,19,20)/t13-,14-/m0/s1

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InChIKey

InChI 1.03AXBVZKHUXGSFMA-KBPBESRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2S,3S)-3-amino-4-cyclohexyl-2-hydroxybutyl](2-methylpropyl)carbamic acid
OpenEye OEToolkits 1.7.0[(2S,3S)-3-azanyl-4-cyclohexyl-2-hydroxy-butyl]-(2-methylpropyl)carbamic acid

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PDB entries

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