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- ChemComp-MZ4: N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(3-METHOXYPHENYL)SULFONYL](2-TH... -

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Basic information

EntryDatabase: PDB chemical components / ID: MZ4
NameName: N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(3-methoxyphenyl)sulfonyl](2-thienylmethyl)amino}propyl]-3,4-dihydroxybenzamide

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Chemical information

Composition
Formula: C29H30N2O7S2 / Number of atoms: 70 / Formula weight: 582.688 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MZ4 / 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)c2ccc(O)c(O)c2)Cc3ccccc3)c4cccc(OC)c4
CACTVS 3.341COc1cccc(c1)[S](=O)(=O)N(C[CH](O)[CH](Cc2ccccc2)NC(=O)c3ccc(O)c(O)c3)Cc4sccc4
OpenEye OEToolkits 1.5.0COc1cccc(c1)S(=O)(=O)N(Cc2cccs2)CC(C(Cc3ccccc3)NC(=O)c4ccc(c(c4)O)O)O

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SMILES CANONICAL

CACTVS 3.341COc1cccc(c1)[S](=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3ccc(O)c(O)c3)Cc4sccc4
OpenEye OEToolkits 1.5.0COc1cccc(c1)S(=O)(=O)[N@@](Cc2cccs2)C[C@H]([C@H](Cc3ccccc3)NC(=O)c4ccc(c(c4)O)O)O

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InChI

InChI 1.03InChI=1S/C29H30N2O7S2/c1-38-22-9-5-11-24(17-22)40(36,37)31(18-23-10-6-14-39-23)19-28(34)25(15-20-7-3-2-4-8-20)30-29(35)21-12-13-26(32)27(33)16-21/h2-14,16-17,25,28,32-34H,15,18-19H2,1H3,(H,30,35)/t25-,28+/m0/s1

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InChIKey

InChI 1.03VEWOLYUNGFMYJI-LBNVMWSVSA-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]-3,4-dihydroxybenzamide
OpenEye OEToolkits 1.5.03,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenyl-butan-2-yl]benzamide

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PDB-2qi1:
Crystal structure of protease inhibitor, MIT-1-KK81 in complex with wild type HIV-1 protease

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