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- ChemComp-RT8: NALPHA-[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]-N-PYRIDIN-4-YL-D-TRYP... -

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Basic information

EntryDatabase: PDB chemical components / ID: RT8
NameName: nalpha-[(trans-4-methylcyclohexyl)carbonyl]-N-pyridin-4-yl-D-tryptophanamide

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Chemical information

Composition
Formula: C24H28N4O2 / Number of atoms: 58 / Formula weight: 404.505 / Formal charge: 0
Others

2xc3

Type: non-polymer / PDB classification: HETAIN / Three letter code: RT8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XC3
History
Create componentApr 16, 2010
Modify aromatic flagJun 4, 2011
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 10.04O=C(Nc1ccncc1)C(NC(=O)C2CCC(C)CC2)Cc4c3ccccc3nc4
CACTVS 3.352C[CH]1CC[CH](CC1)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4
OpenEye OEToolkits 1.6.1CC1CCC(CC1)C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)Nc4ccncc4

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SMILES CANONICAL

CACTVS 3.352C[C@@H]1CC[C@H](CC1)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4
OpenEye OEToolkits 1.6.1CC1CCC(CC1)C(=O)N[C@H](Cc2c[nH]c3c2cccc3)C(=O)Nc4ccncc4

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InChI

InChI 1.03InChI=1S/C24H28N4O2/c1-16-6-8-17(9-7-16)23(29)28-22(24(30)27-19-10-12-25-13-11-19)14-18-15-26-21-5-3-2-4-20(18)21/h2-5,10-13,15-17,22,26H,6-9,14H2,1H3,(H,28,29)(H,25,27,30)/t16-,17-,22-/m1/s1

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InChIKey

InChI 1.03ICFUCABJWQGTGU-DRSNIGMVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04Nalpha-[(trans-4-methylcyclohexyl)carbonyl]-N-pyridin-4-yl-D-tryptophanamide
OpenEye OEToolkits 1.6.1N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-methyl-cyclohexane-1-carboxamide

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PDB entries

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PDB-2xc3:
X-ray structure of Mycobacterium tuberculosis cyp125 bound to the reverse type I inhibitor

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