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- ChemComp-Z81: (5S)-2-amino-5-(2',5'-difluorobiphenyl-3-yl)-3-methyl-5-pyridin-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z81
NameName: (5S)-2-amino-5-(2',5'-difluorobiphenyl-3-yl)-3-methyl-5-pyridin-4-yl-3,5-dihydro-4H-imidazol-4-one
Synonyms: 4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-PROPENYL]-BENZOIC ACID

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Chemical information

Composition
Formula: C21H16F2N4O / Number of atoms: 44 / Formula weight: 378.375 / Formal charge: 0
Others

3lhg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Z81 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LHG
History
Create componentFeb 5, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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

CACTVS 3.352CN1C(=N[C](C1=O)(c2ccncc2)c3cccc(c3)c4cc(F)ccc4F)N
OpenEye OEToolkits 1.7.0CN1C(=O)C(N=C1N)(c2ccncc2)c3cccc(c3)c4cc(ccc4F)F

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SMILES CANONICAL

CACTVS 3.352CN1C(=N[C@](C1=O)(c2ccncc2)c3cccc(c3)c4cc(F)ccc4F)N
OpenEye OEToolkits 1.7.0CN1C(=O)[C@@](N=C1N)(c2ccncc2)c3cccc(c3)c4cc(ccc4F)F

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InChI

InChI 1.03InChI=1S/C21H16F2N4O/c1-27-19(28)21(26-20(27)24,14-7-9-25-10-8-14)15-4-2-3-13(11-15)17-12-16(22)5-6-18(17)23/h2-12H,1H3,(H2,24,26)/t21-/m1/s1

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InChIKey

InChI 1.03RKYFABJLGJZOBA-OAQYLSRUSA-N

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PDB entries

Showing all 1 items

PDB-3lhg:
Bace1 in complex with the aminohydantoin Compound 4g

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