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- ChemComp-MZ3: N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(3-METHOXYPHENYL)SULFONYL](2-TH... -

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Basic information

EntryDatabase: PDB chemical components / ID: MZ3
NameName: N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(3-methoxyphenyl)sulfonyl](2-thienylmethyl)amino}propyl]-3-fluoro-2-methylbenzamide

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Chemical information

Composition
Formula: C30H31FN2O5S2 / Number of atoms: 71 / Formula weight: 582.706 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MZ3 / Ideal coordinates details: Corina
History
Create componentJul 12, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / 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=S(=O)(N(Cc1sccc1)CC(O)C(NC(=O)c2cccc(F)c2C)Cc3ccccc3)c4cccc(OC)c4
CACTVS 3.341COc1cccc(c1)[S](=O)(=O)N(C[CH](O)[CH](Cc2ccccc2)NC(=O)c3cccc(F)c3C)Cc4sccc4
OpenEye OEToolkits 1.5.0Cc1c(cccc1F)C(=O)NC(Cc2ccccc2)C(CN(Cc3cccs3)S(=O)(=O)c4cccc(c4)OC)O

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SMILES CANONICAL

CACTVS 3.341COc1cccc(c1)[S](=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cccc(F)c3C)Cc4sccc4
OpenEye OEToolkits 1.5.0Cc1c(cccc1F)C(=O)N[C@@H](Cc2ccccc2)[C@@H](C[N@](Cc3cccs3)S(=O)(=O)c4cccc(c4)OC)O

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InChI

InChI 1.03InChI=1S/C30H31FN2O5S2/c1-21-26(14-7-15-27(21)31)30(35)32-28(17-22-9-4-3-5-10-22)29(34)20-33(19-24-12-8-16-39-24)40(36,37)25-13-6-11-23(18-25)38-2/h3-16,18,28-29,34H,17,19-20H2,1-2H3,(H,32,35)/t28-,29+/m0/s1

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InChIKey

InChI 1.03AXUYLLZCOSCKTG-URLMMPGGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(3-methoxyphenyl)sulfonyl](thiophen-2-ylmethyl)amino}propyl]-3-fluoro-2-methylbenzamide
OpenEye OEToolkits 1.5.03-fluoro-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenyl-butan-2-yl]-2-methyl-benzamide

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Crystal structure of protease inhibitor, MIT-1-KK80 in complex with wild type HIV-1 protease

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