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- ChemComp-SDJ: (2S)-3-(1H-imidazol-5-yl)-2-({[(3S,4aR,8aS)-2-(N-phenyl-beta-alan... -

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Basic information

EntryDatabase: PDB chemical components / ID: SDJ
NameName: (2S)-3-(1H-imidazol-5-yl)-2-({[(3S,4aR,8aS)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal

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Chemical information

Composition
Formula: C25H35N5O2 / Number of atoms: 67 / Formula weight: 437.578 / Formal charge: 0
Others

5c5o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SDJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5C5O
History
Create componentJul 3, 2015
Initial releaseJun 22, 2016
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(N3C(CNC(C=O)Cc1ncnc1)CC2CCCCC2C3)CCNc4ccccc4
CACTVS 3.385O=C[CH](Cc1[nH]cnc1)NC[CH]2C[CH]3CCCC[CH]3CN2C(=O)CCNc4ccccc4
OpenEye OEToolkits 1.9.2c1ccc(cc1)NCCC(=O)N2CC3CCCCC3CC2CNC(Cc4cnc[nH]4)C=O

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SMILES CANONICAL

CACTVS 3.385O=C[C@H](Cc1[nH]cnc1)NC[C@@H]2C[C@H]3CCCC[C@@H]3CN2C(=O)CCNc4ccccc4
OpenEye OEToolkits 1.9.2c1ccc(cc1)NCCC(=O)N2C[C@H]3CCCC[C@@H]3C[C@H]2CN[C@@H](Cc4cnc[nH]4)C=O

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InChI

InChI 1.03InChI=1S/C25H35N5O2/c31-17-23(13-22-14-26-18-29-22)28-15-24-12-19-6-4-5-7-20(19)16-30(24)25(32)10-11-27-21-8-2-1-3-9-21/h1-3,8-9,14,17-20,23-24,27-28H,4-7,10-13,15-16H2,(H,26,29)/t19-,20-,23+,24+/m1/s1

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InChIKey

InChI 1.03HCMRRQNNHUOUJM-CHOVIJNXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-3-(1H-imidazol-5-yl)-2-({[(3S,4aR,8aS)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal
OpenEye OEToolkits 1.9.2(2S)-2-[[(3S,4aR,8aS)-2-(3-phenylazanylpropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal

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PDB entries

Showing all 1 items

PDB-5c5o:
Structure of SARS-3CL protease complex with a phenyl-beta-alanyl (S,R)-N-decalin type inhibitor

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