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- ChemComp-A85: N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: A85
NameName: N-{1-benzyl-2,2-difluoro-3,3-dihydroxy-4-[3-methyl-2-(3-methyl-3-pyridin-2-ylmethyl-ureido)-butyrylamino]-5-phenyl-pentyl}-3-methyl-2-(3-methyl-3-pyridin-2-ylmethyl-ureido)-butyramide

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Chemical information

Composition
Formula: C44H56F2N8O6 / Number of atoms: 116 / Formula weight: 830.962 / Formal charge: 0
Others

1dif

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A85 / Model coordinates PDB-ID: 1DIF
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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(N(Cc1ncccc1)C)NC(C(=O)NC(Cc2ccccc2)C(F)(F)C(O)(O)C(NC(=O)C(NC(=O)N(C)Cc3ncccc3)C(C)C)Cc4ccccc4)C(C)C
CACTVS 3.341CC(C)[CH](NC(=O)N(C)Cc1ccccn1)C(=O)N[CH](Cc2ccccc2)C(O)(O)C(F)(F)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)N(C)Cc4ccccn4)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)N(C)Cc3ccccn3)(F)F)(O)O)NC(=O)N(C)Cc4ccccn4

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc2ccccc2)C(O)(O)C(F)(F)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4ccccn4)C(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(C([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)N(C)Cc3ccccn3)(F)F)(O)O)NC(=O)N(C)Cc4ccccn4

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InChI

InChI 1.03InChI=1S/C44H56F2N8O6/c1-29(2)37(51-41(57)53(5)27-33-21-13-15-23-47-33)39(55)49-35(25-31-17-9-7-10-18-31)43(45,46)44(59,60)36(26-32-19-11-8-12-20-32)50-40(56)38(30(3)4)52-42(58)54(6)28-34-22-14-16-24-48-34/h7-24,29-30,35-38,59-60H,25-28H2,1-6H3,(H,49,55)(H,50,56)(H,51,57)(H,52,58)/t35-,36-,37-,38-/m0/s1

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InChIKey

InChI 1.03CGJKKYBHEOTRNM-ZQWQDMLBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,2'S)-N,N'-[(2S,5S)-3,3-difluoro-4,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(3-methyl-2-{[methyl(pyridin-2-ylmethyl)carbamoyl]amino}butanamide) (non-preferred name)
OpenEye OEToolkits 1.5.0(2S)-N-[(2S,5S)-3,3-difluoro-4,4-dihydroxy-5-[[(2S)-3-methyl-2-[(methyl-(pyridin-2-ylmethyl)carbamoyl)amino]butanoyl]amino]-1,6-diphenyl-hexan-2-yl]-3-methyl-2-[(methyl-(pyridin-2-ylmethyl)carbamoyl)amino]butanamide

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PDB entries

Showing all 1 items

PDB-1dif:
HIV-1 PROTEASE IN COMPLEX WITH A DIFLUOROKETONE CONTAINING INHIBITOR A79285

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