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- ChemComp-MMI: N-[(4S,5S,7R)-8-({(S)-1-[(BENZYLAMINO)OXOMETHYL]-2-METHYLPROPYL}A... -

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Basic information

EntryDatabase: PDB chemical components / ID: MMI
NameName: N-[(4S,5S,7R)-8-({(S)-1-[(benzylamino)oxomethyl]-2-methylpropyl}amino)-5-hydroxy-2,7-dimethyl-8-oxo-oct-4-yl]-(4S,7S)-4
Synonyms: MMI-175

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Chemical information

Composition
Formula: C38H62N6O8 / Number of atoms: 114 / Formula weight: 730.934 / Formal charge: 0
Others

1xs7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MMI / Model coordinates PDB-ID: 1XS7
History
Create componentDec 6, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(NCc1ccccc1)C(NC(=O)C(C)CC(O)C(NC(=O)C2NC(=O)C(NC(=O)OCCCCCCNC(=O)C2)C(C)C)CC(C)C)C(C)C
CACTVS 3.341CC(C)C[CH](NC(=O)[CH]1CC(=O)NCCCCCCOC(=O)N[CH](C(C)C)C(=O)N1)[CH](O)C[CH](C)C(=O)N[CH](C(C)C)C(=O)NCc2ccccc2
OpenEye OEToolkits 1.5.0CC(C)CC(C(CC(C)C(=O)NC(C(C)C)C(=O)NCc1ccccc1)O)NC(=O)C2CC(=O)NCCCCCCOC(=O)NC(C(=O)N2)C(C)C

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCCCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccccc2
OpenEye OEToolkits 1.5.0CC(C)C[C@@H]([C@H](C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1)O)NC(=O)[C@@H]2CC(=O)NCCCCCCOC(=O)N[C@H](C(=O)N2)C(C)C

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InChI

InChI 1.03InChI=1S/C38H62N6O8/c1-23(2)19-28(30(45)20-26(7)34(47)43-32(24(3)4)36(49)40-22-27-15-11-10-12-16-27)41-35(48)29-21-31(46)39-17-13-8-9-14-18-52-38(51)44-33(25(5)6)37(50)42-29/h10-12,15-16,23-26,28-30,32-33,45H,8-9,13-14,17-22H2,1-7H3,(H,39,46)(H,40,49)(H,41,48)(H,42,50)(H,43,47)(H,44,51)/t26-,28+,29+,30+,32+,33+/m1/s1

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InChIKey

InChI 1.03QJAPFAZHNSZLJE-CWURXVSKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4S,7S)-N-[(1S,2S,4R)-5-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]amino}-2-hydroxy-4-methyl-1-(2-methylpropyl)-5-oxopentyl]-4-(1-methylethyl)-2,5,9-trioxo-1-oxa-3,6,10-triazacyclohexadecane-7-carboxamide
OpenEye OEToolkits 1.5.0(4S,7S)-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-8-oxo-octan-4-yl]-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclohexadecane-7-carboxamide

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PDB entries

Showing all 1 items

PDB-1xs7:
Crystal Structure of a cycloamide-urethane-derived novel inhibitor bound to human brain memapsin 2 (beta-secretase).

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