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- ChemComp-VBM: METHYL {(7R)-6-CYANO-7-(4-CYANOPHENYL)-5-METHYL-4-[3-(TRIFLUOROME... -

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Basic information

EntryDatabase: PDB chemical components / ID: VBM
NameName: methyl {(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-4,7-dihydro[1,2,4]triazolo[1,5-A]pyrimidin-2-yl}carbamate

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Chemical information

Composition
Formula: C23H16F3N7O2 / Number of atoms: 51 / Formula weight: 479.414 / Formal charge: 0
Others

5a8y

Type: non-polymer / PDB classification: HETAIN / Three letter code: VBM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5A8Y
History
Create componentJul 17, 2015
Initial releaseAug 3, 2016
External linksUniChem / ChemSpider / PubChem / 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 3.385COC(=O)N=C1NN2[CH](c3ccc(cc3)C#N)C(=C(C)N(c4cccc(c4)C(F)(F)F)C2=N1)C#N
OpenEye OEToolkits 1.7.6CC1=C(C(N2C(=NC(=NC(=O)OC)N2)N1c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C#N

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SMILES CANONICAL

CACTVS 3.385COC(=O)N=C1NN2[C@H](c3ccc(cc3)C#N)C(=C(C)N(c4cccc(c4)C(F)(F)F)C2=N1)C#N
OpenEye OEToolkits 1.7.6CC1=C([C@H](N2C(=N/C(=N/C(=O)OC)/N2)N1c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C#N

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InChI

InChI 1.03InChI=1S/C23H16F3N7O2/c1-13-18(12-28)19(15-8-6-14(11-27)7-9-15)33-21(29-20(31-33)30-22(34)35-2)32(13)17-5-3-4-16(10-17)23(24,25)26/h3-10,19H,1-2H3,(H,30,31,34)/t19-/m1/s1

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InChIKey

InChI 1.03CBMCUAQNNUOHFF-LJQANCHMSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6methyl (NZ)-N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylidene]carbamate

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PDB entries

Showing all 1 items

PDB-5a8y:
Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor

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