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- ChemComp-ZPY: ethyl 1-{(2S,3S)-3-[(3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZPY
NameName: ethyl 1-{(2S,3S)-3-[(3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoyl)amino]-2-hydroxy-4-phenylbutyl}-1H-pyrazole-4-carboxylate

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Chemical information

Composition
Formula: C34H38FN5O7S / Number of atoms: 86 / Formula weight: 679.758 / Formal charge: 0
Others

3uqw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZPY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UQW
History
Create componentDec 8, 2011
Initial releaseNov 16, 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 12.01Fc1ccc(cc1)C(NC(=O)c2cc(cc(N(C)S(=O)(=O)C)c2)C(=O)NC(C(O)Cn3ncc(C(=O)OCC)c3)Cc4ccccc4)C
CACTVS 3.370CCOC(=O)c1cnn(C[CH](O)[CH](Cc2ccccc2)NC(=O)c3cc(cc(c3)C(=O)N[CH](C)c4ccc(F)cc4)N(C)[S](C)(=O)=O)c1
OpenEye OEToolkits 1.7.6CCOC(=O)c1cnn(c1)CC(C(Cc2ccccc2)NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)NC(C)c4ccc(cc4)F)O

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SMILES CANONICAL

CACTVS 3.370CCOC(=O)c1cnn(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)C(=O)N[C@H](C)c4ccc(F)cc4)N(C)[S](C)(=O)=O)c1
OpenEye OEToolkits 1.7.6CCOC(=O)c1cnn(c1)C[C@@H]([C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)N[C@H](C)c4ccc(cc4)F)O

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InChI

InChI 1.03InChI=1S/C34H38FN5O7S/c1-5-47-34(44)27-19-36-40(20-27)21-31(41)30(15-23-9-7-6-8-10-23)38-33(43)26-16-25(17-29(18-26)39(3)48(4,45)46)32(42)37-22(2)24-11-13-28(35)14-12-24/h6-14,16-20,22,30-31,41H,5,15,21H2,1-4H3,(H,37,42)(H,38,43)/t22-,30+,31+/m1/s1

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InChIKey

InChI 1.03MTFQLBNDNYIGHD-OJXBSAKDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl 1-{(2S,3S)-3-[(3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoyl)amino]-2-hydroxy-4-phenylbutyl}-1H-pyrazole-4-carboxylate
OpenEye OEToolkits 1.7.6ethyl 1-[(2S,3S)-3-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]carbonylamino]-2-oxidanyl-4-phenyl-butyl]pyrazole-4-carboxylate

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PDB entries

Showing all 1 items

PDB-3uqw:
Crystal structure of BACE1 with its inhibitor

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