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- ChemComp-Y15: N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cy... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y15
NameName: N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide

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Chemical information

Composition
Formula: C25H36N4O4 / Number of atoms: 69 / Formula weight: 456.578 / Formal charge: 0
Others

2r9o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Y15 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2R9O
History
Create componentSep 24, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 10.04O=C(NC(C(=O)NC(C#N)(C)COCc1ccccc1)CC2CCCCC2)N3CCOCC3
CACTVS 3.341C[C](COCc1ccccc1)(NC(=O)[CH](CC2CCCCC2)NC(=O)N3CCOCC3)C#N
OpenEye OEToolkits 1.5.0CC(COCc1ccccc1)(C#N)NC(=O)C(CC2CCCCC2)NC(=O)N3CCOCC3

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SMILES CANONICAL

CACTVS 3.341C[C@@](COCc1ccccc1)(NC(=O)[C@H](CC2CCCCC2)NC(=O)N3CCOCC3)C#N
OpenEye OEToolkits 1.5.0C[C@](COCc1ccccc1)(C#N)NC(=O)[C@H](CC2CCCCC2)NC(=O)N3CCOCC3

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InChI

InChI 1.03InChI=1S/C25H36N4O4/c1-25(18-26,19-33-17-21-10-6-3-7-11-21)28-23(30)22(16-20-8-4-2-5-9-20)27-24(31)29-12-14-32-15-13-29/h3,6-7,10-11,20,22H,2,4-5,8-9,12-17,19H2,1H3,(H,27,31)(H,28,30)/t22-,25+/m0/s1

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InChIKey

InChI 1.03MQWUTQCRGGBPBT-WIOPSUGQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
OpenEye OEToolkits 1.5.0N-[(2S)-1-[[(2R)-2-cyano-1-phenylmethoxy-propan-2-yl]amino]-3-cyclohexyl-1-oxo-propan-2-yl]morpholine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-2r9o:
Cathepsin S complexed with Compound 8

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