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- ChemComp-757: 5-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(met... -

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Basic information

EntryDatabase: PDB chemical components / ID: 757
NameName: 5-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]benzene- ...Name: 5-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]benzene-1,3-dicarboxylic acid

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Chemical information

Composition
Formula: C42H45F2N5O12S / Number of atoms: 107 / Formula weight: 881.895 / Formal charge: 0
Others

3dm6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 757 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DM6
History
Create componentJul 3, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C(O)c1cc(cc(C(=O)O)c1)NC(=O)C(NC(=O)CC(O)C(NC(=O)c3cc(N(C)S(=O)(=O)C)cc(C(=O)NC(c2ccccc2)C)c3)COc4cc(F)cc(F)c4)C(C)C
CACTVS 3.341CC(C)[CH](NC(=O)C[CH](O)[CH](COc1cc(F)cc(F)c1)NC(=O)c2cc(cc(c2)C(=O)N[CH](C)c3ccccc3)N(C)[S](C)(=O)=O)C(=O)Nc4cc(cc(c4)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O)NC(=O)CC(C(COc2cc(cc(c2)F)F)NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)NC(C)c4ccccc4)O

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H](NC(=O)C[C@@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccccc3)N(C)[S](C)(=O)=O)C(=O)Nc4cc(cc(c4)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O)NC(=O)C[C@H]([C@H](COc2cc(cc(c2)F)F)NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)N[C@H](C)c4ccccc4)O

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InChI

InChI 1.03InChI=1S/C42H45F2N5O12S/c1-22(2)37(40(54)46-31-13-27(41(55)56)12-28(14-31)42(57)58)48-36(51)20-35(50)34(21-61-33-18-29(43)17-30(44)19-33)47-39(53)26-11-25(15-32(16-26)49(4)62(5,59)60)38(52)45-23(3)24-9-7-6-8-10-24/h6-19,22-23,34-35,37,50H,20-21H2,1-5H3,(H,45,52)(H,46,54)(H,47,53)(H,48,51)(H,55,56)(H,57,58)/t23-,34+,35-,37+/m1/s1

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InChIKey

InChI 1.03XYKCBRCSBVZGIL-WRXYKUNKSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-{[(2S)-2-{[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-{[(3-[methyl(methylsulfonyl)amino]-5-{[(1R)-1-phenylethyl]carbamoyl}phenyl)carbonyl]amino}pentanoyl]amino}-3-methylbutanoyl]amino}benzene-1,3-dicarboxylic acid (non-preferred name)
OpenEye OEToolkits 1.5.05-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]benzene-1,3-dicarboxylic acid

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PDB entries

Showing all 1 items

PDB-3dm6:
Beta-secretase 1 complexed with statine-based inhibitor

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