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- ChemComp-5E7: N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5E7
NameName: N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

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Chemical information

Composition
Formula: C36H49N5O7S / Number of atoms: 98 / Formula weight: 695.869 / Formal charge: 0
Others

5dqc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 50000000 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DQC
History
Create componentSep 15, 2015
Initial releaseFeb 17, 2016
External linksUniChem / ChemSpider / Brenda / PubChem / SureChEMBL / 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 12.01CN(S(=O)(C)=O)c2cc(C(=O)NC(Cc1ccccc1)C(CNC(C(C)O)C(=O)NCC(C)C)O)cc(c2)C(=O)NC(C)c3ccccc3
CACTVS 3.385CC(C)CNC(=O)[CH](NC[CH](O)[CH](Cc1ccccc1)NC(=O)c2cc(cc(c2)C(=O)N[CH](C)c3ccccc3)N(C)[S](C)(=O)=O)[CH](C)O
OpenEye OEToolkits 1.9.2CC(C)CNC(=O)C(C(C)O)NCC(C(Cc1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC(C)c3ccccc3)O

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SMILES CANONICAL

CACTVS 3.385CC(C)CNC(=O)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccccc3)N(C)[S](C)(=O)=O)[C@H](C)O
OpenEye OEToolkits 1.9.2C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CN[C@@H]([C@H](C)O)C(=O)NCC(C)C)O

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InChI

InChI 1.03InChI=1S/C36H49N5O7S/c1-23(2)21-38-36(46)33(25(4)42)37-22-32(43)31(17-26-13-9-7-10-14-26)40-35(45)29-18-28(19-30(20-29)41(5)49(6,47)48)34(44)39-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,31-33,37,42-43H,17,21-22H2,1-6H3,(H,38,46)(H,39,44)(H,40,45)/t24-,25+,31+,32-,33+/m1/s1

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InChIKey

InChI 1.03ZIEVAMMZKBNDFB-AAZBAGLXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
OpenEye OEToolkits 1.9.25-[methyl(methylsulfonyl)amino]-N3-[(2S,3R)-4-[[(2S,3S)-1-(2-methylpropylamino)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-phenyl-butan-2-yl]-N1-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

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PDB entries

Showing all 1 items

PDB-5dqc:
Co-crystal of BACE1 with compound 0211

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