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- ChemComp-ZPZ: N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-4-{4-[(1S)... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZPZ
NameName: N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-4-{4-[(1S)-1-hydroxyethyl]-1H-1,2,3-triazol-1-yl}-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

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Chemical information

Composition
Formula: C32H37FN6O6S / Number of atoms: 83 / Formula weight: 652.736 / Formal charge: 0
Others

3uqx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZPZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UQX
History
Create componentDec 8, 2011
Modify nameJul 17, 2012
Modify formulaJul 17, 2012
Initial releaseNov 16, 2012
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 12.01Fc1ccc(cc1)C(NC(=O)c2cc(cc(N(C)S(=O)(=O)C)c2)C(=O)NC(C(O)Cn3nnc(c3)C(O)C)Cc4ccccc4)C
CACTVS 3.370C[CH](O)c1cn(C[CH](O)[CH](Cc2ccccc2)NC(=O)c3cc(cc(c3)C(=O)N[CH](C)c4ccc(F)cc4)N(C)[S](C)(=O)=O)nn1
OpenEye OEToolkits 1.7.6CC(c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC(Cc3ccccc3)C(Cn4cc(nn4)C(C)O)O

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SMILES CANONICAL

CACTVS 3.370C[C@H](O)c1cn(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)C(=O)N[C@H](C)c4ccc(F)cc4)N(C)[S](C)(=O)=O)nn1
OpenEye OEToolkits 1.7.6C[C@H](c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)[C@H](Cn4cc(nn4)[C@H](C)O)O

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InChI

InChI 1.03InChI=1S/C32H37FN6O6S/c1-20(23-10-12-26(33)13-11-23)34-31(42)24-15-25(17-27(16-24)38(3)46(4,44)45)32(43)35-28(14-22-8-6-5-7-9-22)30(41)19-39-18-29(21(2)40)36-37-39/h5-13,15-18,20-21,28,30,40-41H,14,19H2,1-4H3,(H,34,42)(H,35,43)/t20-,21+,28+,30+/m1/s1

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InChIKey

InChI 1.03CUYAHRWSXUTTQB-PELBXYKSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-4-{4-[(1S)-1-hydroxyethyl]-1H-1,2,3-triazol-1-yl}-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
OpenEye OEToolkits 1.7.6N3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-N1-[(2S,3S)-3-oxidanyl-4-[4-[(1S)-1-oxidanylethyl]-1,2,3-triazol-1-yl]-1-phenyl-butan-2-yl]benzene-1,3-dicarboxamide

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PDB entries

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PDB-3uqx:
Crystal structure of BACE1 with its inhibitor

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