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- ChemComp-9U8: ethyl 1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9U8
NameName: ethyl 1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate

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Chemical information

Composition
Formula: C34H42N4O7S / Number of atoms: 88 / Formula weight: 650.785 / Formal charge: 0
Others

5ogq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9U8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OGQ
History
Create componentJul 13, 2017
Initial releaseNov 21, 2018
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCOC(=O)C1CCN(CC1)C(=O)N[CH](Cc2ccc(O)cc2)C(=O)N[CH](CCc3ccccc3)CC[S](=O)(=O)c4ccccn4
OpenEye OEToolkits 2.0.6CCOC(=O)C1CCN(CC1)C(=O)NC(Cc2ccc(cc2)O)C(=O)NC(CCc3ccccc3)CCS(=O)(=O)c4ccccn4

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)C1CCN(CC1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCc3ccccc3)CC[S](=O)(=O)c4ccccn4
OpenEye OEToolkits 2.0.6CCOC(=O)C1CCN(CC1)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@@H](CCc3ccccc3)CCS(=O)(=O)c4ccccn4

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InChI

InChI 1.03InChI=1S/C34H42N4O7S/c1-2-45-33(41)27-17-21-38(22-18-27)34(42)37-30(24-26-12-15-29(39)16-13-26)32(40)36-28(14-11-25-8-4-3-5-9-25)19-23-46(43,44)31-10-6-7-20-35-31/h3-10,12-13,15-16,20,27-28,30,39H,2,11,14,17-19,21-24H2,1H3,(H,36,40)(H,37,42)/t28-,30-/m0/s1

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InChIKey

InChI 1.03ADLUELBPENMFTG-JDXGNMNLSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6ethyl 1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate

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PDB entries

Showing all 1 items

PDB-5ogq:
Structure of cathepsin B1 from Schistosoma mansoni in complex with WRR391 inhibitor

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