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- ChemComp-3BL: (2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquino... -

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Basic information

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

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Chemical information

Composition
Formula: C29H34N4O2 / Number of atoms: 69 / Formula weight: 470.606 / Formal charge: 0
Others

4twy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3BL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TWY
History
Create componentJul 18, 2014
Modify descriptorSep 5, 2014
Initial releaseFeb 18, 2015
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=CC(NCC3N(C(=O)c2ccc(c1ccccc1)cc2)CC4CCCCC4C3)Cc5cncn5
CACTVS 3.385O=C[CH](Cc1[nH]cnc1)NC[CH]2C[CH]3CCCC[CH]3CN2C(=O)c4ccc(cc4)c5ccccc5
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2ccc(cc2)C(=O)N3CC4CCCCC4CC3CNC(Cc5cnc[nH]5)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)c4ccc(cc4)c5ccccc5
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2ccc(cc2)C(=O)N3C[C@H]4CCCC[C@@H]4C[C@H]3CN[C@@H](Cc5cnc[nH]5)C=O

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InChI

InChI 1.03InChI=1S/C29H34N4O2/c34-19-27(15-26-16-30-20-32-26)31-17-28-14-24-8-4-5-9-25(24)18-33(28)29(35)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-3,6-7,10-13,16,19-20,24-25,27-28,31H,4-5,8-9,14-15,17-18H2,(H,30,32)/t24-,25-,27+,28+/m1/s1

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InChIKey

InChI 1.03VZCULZJNALRGNB-CZJMETBBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal
OpenEye OEToolkits 1.9.2(2S)-2-[[(3S,4aR,8aS)-2-(4-phenylphenyl)carbonyl-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-4twy:
Structure of SARS-3CL protease complex with a phenylbenzoyl (S,R)-N-decalin type inhibitor

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