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- ChemComp-996: N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: 996
NameName: N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide

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Chemical information

Composition
Formula: C26H40N4O2 / Number of atoms: 72 / Formula weight: 440.621 / Formal charge: 0
Others

4ewo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 996 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EWO
History
Create componentMay 22, 2012
Initial releaseOct 26, 2012
External linksUniChem / ChemSpider / 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 12.01O=C(NC(Cc1ccccc1)C(O)CNC3c2cn(nc2CC(C3)(C)C)CC(C)(C)C)C
CACTVS 3.370CC(=O)N[CH](Cc1ccccc1)[CH](O)CN[CH]2CC(C)(C)Cc3nn(CC(C)(C)C)cc23
OpenEye OEToolkits 1.7.6CC(=O)NC(Cc1ccccc1)C(CNC2CC(Cc3c2cn(n3)CC(C)(C)C)(C)C)O

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SMILES CANONICAL

CACTVS 3.370CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]2CC(C)(C)Cc3nn(CC(C)(C)C)cc23
OpenEye OEToolkits 1.7.6CC(=O)N[C@@H](Cc1ccccc1)[C@@H](CN[C@H]2CC(Cc3c2cn(n3)CC(C)(C)C)(C)C)O

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InChI

InChI 1.03InChI=1S/C26H40N4O2/c1-18(31)28-21(12-19-10-8-7-9-11-19)24(32)15-27-22-13-26(5,6)14-23-20(22)16-30(29-23)17-25(2,3)4/h7-11,16,21-22,24,27,32H,12-15,17H2,1-6H3,(H,28,31)/t21-,22-,24+/m0/s1

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InChIKey

InChI 1.03RUVGZLLBYDXKFE-WPFOTENUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide
OpenEye OEToolkits 1.7.6N-[(2S,3R)-4-[[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-3-oxidanyl-1-phenyl-butan-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-4ewo:
Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors

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