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- ChemComp-2Y9: (3S,4R,5R)-N-cyclopropyl-N'-[(2R)-1-ethoxy-4-methylpentan-2-yl]-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2Y9
NameName: (3S,4R,5R)-N-cyclopropyl-N'-[(2R)-1-ethoxy-4-methylpentan-2-yl]-4-hydroxy-N-[5-(propan-2-yl)pyridin-2-yl]piperidine-3,5-dicarboxamide

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Chemical information

Composition
Formula: C26H42N4O4 / Number of atoms: 76 / Formula weight: 474.636 / Formal charge: 0
Others

4q1n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2Y9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Q1N
History
Create componentApr 11, 2014
Initial releaseAug 6, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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(N(c1ncc(cc1)C(C)C)C2CC2)C3C(O)C(C(=O)NC(CC(C)C)COCC)CNC3
CACTVS 3.385CCOC[CH](CC(C)C)NC(=O)[CH]1CNC[CH]([CH]1O)C(=O)N(C2CC2)c3ccc(cn3)C(C)C
OpenEye OEToolkits 1.7.6CCOCC(CC(C)C)NC(=O)C1CNCC(C1O)C(=O)N(c2ccc(cn2)C(C)C)C3CC3

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SMILES CANONICAL

CACTVS 3.385CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C2CC2)c3ccc(cn3)C(C)C
OpenEye OEToolkits 1.7.6CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(c2ccc(cn2)C(C)C)C3CC3

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InChI

InChI 1.03InChI=1S/C26H42N4O4/c1-6-34-15-19(11-16(2)3)29-25(32)21-13-27-14-22(24(21)31)26(33)30(20-8-9-20)23-10-7-18(12-28-23)17(4)5/h7,10,12,16-17,19-22,24,27,31H,6,8-9,11,13-15H2,1-5H3,(H,29,32)/t19-,21-,22+,24-/m1/s1

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InChIKey

InChI 1.03YOVGCKBDPOHLAV-CNIHBODFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,4R,5R)-N-cyclopropyl-N'-[(2R)-1-ethoxy-4-methylpentan-2-yl]-4-hydroxy-N-[5-(propan-2-yl)pyridin-2-yl]piperidine-3,5-dicarboxamide
OpenEye OEToolkits 1.7.6(3S,4R,5R)-N3-cyclopropyl-N5-[(2R)-1-ethoxy-4-methyl-pentan-2-yl]-4-oxidanyl-N3-(5-propan-2-ylpyridin-2-yl)piperidine-3,5-dicarboxamide

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PDB entries

Showing all 1 items

PDB-4q1n:
Structure-based design of 4-hydroxy-3,5-substituted piperidines as direct renin inhibitors

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