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- ChemComp-Y27: (R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: Y27
NameName: (R)-trans-4-(1-aminoethyl)-N-(4-pyridyl) cyclohexanecarboxamide

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Chemical information

Composition
Formula: C14H21N3O / Number of atoms: 39 / Formula weight: 247.336 / Formal charge: 0
Others

1q8t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Y27 / Model coordinates PDB-ID: 1Q8T
History
Create componentAug 25, 2003
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)C2CCC(C(N)C)CC2
CACTVS 3.341C[CH](N)[CH]1CC[CH](CC1)C(=O)Nc2ccncc2
OpenEye OEToolkits 1.5.0CC(C1CCC(CC1)C(=O)Nc2ccncc2)N

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SMILES CANONICAL

CACTVS 3.341C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc2ccncc2
OpenEye OEToolkits 1.5.0C[C@H](C1CCC(CC1)C(=O)Nc2ccncc2)N

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InChI

InChI 1.03InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1

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InChIKey

InChI 1.03IYOZTVGMEWJPKR-IJLUTSLNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04trans-4-[(1R)-1-aminoethyl]-N-pyridin-4-ylcyclohexanecarboxamide
OpenEye OEToolkits 1.5.04-[(1R)-1-aminoethyl]-N-pyridin-4-yl-cyclohexane-1-carboxamide

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PDB entries

Showing all 5 items

PDB-1q8t:
The Catalytic Subunit of cAMP-dependent Protein Kinase (PKA) in Complex with Rho-kinase Inhibitor Y-27632

PDB-2etr:
Crystal Structure of ROCK I bound to Y-27632

PDB-2gnf:
Protein kinase A fivefold mutant model of Rho-kinase with Y-27632

PDB-2gnj:
PKA three fold mutant model of Rho-kinase with Y-27632

PDB-2h9v:
Structural basis for induced-fit binding of Rho-kinase to the inhibitor Y27632

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