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- ChemComp-0GH: N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobuta... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0GH
NameName: N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

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Chemical information

Composition
Formula: C35H47N5O6S / Number of atoms: 94 / Formula weight: 665.843 / Formal charge: 0
Others

4gid

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0GH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GID
History
Create componentAug 10, 2012
Initial releaseOct 5, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01O=S(=O)(N(c1cc(cc(c1)C(=O)NC(Cc2ccccc2)CNC(C(=O)NCC(C)C)C(O)C)C(=O)NC(c3ccccc3)C)C)C
CACTVS 3.370CC(C)CNC(=O)[CH](NC[CH](Cc1ccccc1)NC(=O)c2cc(cc(c2)C(=O)N[CH](C)c3ccccc3)N(C)[S](C)(=O)=O)[CH](C)O
OpenEye OEToolkits 1.7.6CC(C)CNC(=O)C(C(C)O)NCC(Cc1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC(C)c3ccccc3

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SMILES CANONICAL

CACTVS 3.370CC(C)CNC(=O)[C@@H](NC[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 1.7.6C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)CN[C@@H]([C@@H](C)O)C(=O)NCC(C)C

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InChI

InChI 1.03InChI=1S/C35H47N5O6S/c1-23(2)21-37-35(44)32(25(4)41)36-22-30(17-26-13-9-7-10-14-26)39-34(43)29-18-28(19-31(20-29)40(5)47(6,45)46)33(42)38-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,30,32,36,41H,17,21-22H2,1-6H3,(H,37,44)(H,38,42)(H,39,43)/t24-,25-,30+,32+/m1/s1

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InChIKey

InChI 1.03UZFAOTIMARRSKT-TYUOOWEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
OpenEye OEToolkits 1.7.65-[methyl(methylsulfonyl)amino]-N1-[(2S)-1-[[(2S,3R)-1-(2-methylpropylamino)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]-N3-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

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PDB entries

Showing all 1 items

PDB-4gid:
Structure of beta-secretase complexed with inhibitor

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