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- ChemComp-AR9: (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacy... -

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Basic information

EntryDatabase: PDB chemical components / ID: AR9
NameName: (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide
Synonyms: (2R,4S)-N-Butyl-4-((2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4diaza-cyclopentadec-5-yl)-4-hydroxy-2-methyl-butyramide

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Chemical information

Composition
Formula: C24H45N3O4 / Number of atoms: 76 / Formula weight: 439.632 / Formal charge: 0
Others

3dv1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AR9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DV1
History
Create componentJul 21, 2008
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / PubChem / 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=C(NCCCC)C(C)CC(O)C1NC(=O)C(NC(=O)CCCCCCCC(C)C1)C
CACTVS 3.341CCCCNC(=O)[CH](C)C[CH](O)[CH]1C[CH](C)CCCCCCCC(=O)N[CH](C)C(=O)N1
OpenEye OEToolkits 1.5.0CCCCNC(=O)C(C)CC(C1CC(CCCCCCCC(=O)NC(C(=O)N1)C)C)O

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SMILES CANONICAL

CACTVS 3.341CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1
OpenEye OEToolkits 1.5.0CCCCNC(=O)[C@H](C)C[C@@H]([C@@H]1C[C@@H](CCCCCCCC(=O)N[C@H](C(=O)N1)C)C)O

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InChI

InChI 1.03InChI=1S/C24H45N3O4/c1-5-6-14-25-23(30)18(3)16-21(28)20-15-17(2)12-10-8-7-9-11-13-22(29)26-19(4)24(31)27-20/h17-21,28H,5-16H2,1-4H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18-,19+,20+,21+/m1/s1

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InChIKey

InChI 1.03ZUIGWVKXPZANDI-MJCUULBUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide
OpenEye OEToolkits 1.5.0(2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadec-5-yl]-4-hydroxy-2-methyl-butanamide

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PDB entries

Showing all 2 items

PDB-3dv1:
Crystal structure of human beta-secretase in complex with NVP-ARV999

PDB-5qcw:
Crystal structure of BACE complex with BMC021

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