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- ChemComp-ZPQ: N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHOXY]CA... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZPQ
NameName: N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-dimethyl-1H-pyrazol-1-yl)methoxy]carbonyl}-3-(methylsulfonyl)-L-alanyl]amino}-4-hydroxy-2,7-dimethyloctanoyl]-N-isobutyl-L-valinamide

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Chemical information

Composition
Formula: C30H54N6O8S / Number of atoms: 99 / Formula weight: 658.85 / Formal charge: 0
Others

2g94

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZPQ / Model coordinates PDB-ID: 2G94
History
Create componentMar 6, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Nikkaji / PubChem / PubChem_TPharma / 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(OCn1nc(cc1C)C)NC(C(=O)NC(CC(C)C)C(O)CC(C(=O)NC(C(=O)NCC(C)C)C(C)C)C)CS(=O)(=O)C
CACTVS 3.341CC(C)CNC(=O)[CH](NC(=O)[CH](C)C[CH](O)[CH](CC(C)C)NC(=O)[CH](C[S](C)(=O)=O)NC(=O)OCn1nc(C)cc1C)C(C)C
OpenEye OEToolkits 1.5.0Cc1cc(n(n1)COC(=O)NC(CS(=O)(=O)C)C(=O)NC(CC(C)C)C(CC(C)C(=O)NC(C(C)C)C(=O)NCC(C)C)O)C

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SMILES CANONICAL

CACTVS 3.341CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C[S](C)(=O)=O)NC(=O)OCn1nc(C)cc1C)C(C)C
OpenEye OEToolkits 1.5.0Cc1cc(n(n1)COC(=O)N[C@@H](CS(=O)(=O)C)C(=O)N[C@@H](CC(C)C)[C@H](C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC(C)C)O)C

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InChI

InChI 1.03InChI=1S/C30H54N6O8S/c1-17(2)11-23(25(37)12-20(7)27(38)34-26(19(5)6)29(40)31-14-18(3)4)32-28(39)24(15-45(10,42)43)33-30(41)44-16-36-22(9)13-21(8)35-36/h13,17-20,23-26,37H,11-12,14-16H2,1-10H3,(H,31,40)(H,32,39)(H,33,41)(H,34,38)/t20-,23+,24+,25+,26+/m1/s1

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InChIKey

InChI 1.03OFAZWNGNAATRSH-GWCXRDAXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-dimethyl-1H-pyrazol-1-yl)methoxy]carbonyl}-3-(methylsulfonyl)-L-alanyl]amino}-4-hydroxy-2,7-dimethyloctanoyl]-N-(2-methylpropyl)-L-valinamide
OpenEye OEToolkits 1.5.0(3,5-dimethylpyrazol-1-yl)methyl N-[(2R)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxo-butan-2-yl]amino]-8-oxo-octan-4-yl]amino]-3-methylsulfonyl-1-oxo-propan-2-yl]carbamate

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PDB entries

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PDB-2g94:
Crystal structure of beta-secretase bound to a potent and highly selective inhibitor.

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