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- ChemComp-JJX: (4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanyliden... -

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Basic information

EntryDatabase: PDB chemical components / ID: JJX
NameName: (4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile

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Chemical information

Composition
Formula: C29H29F3N6O2 / Number of atoms: 69 / Formula weight: 550.575 / Formal charge: 0
Others

5a0b

Type: non-polymer / PDB classification: HETAIN / Three letter code: JJX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5A0B
History
Create componentApr 17, 2015
Initial releaseAug 19, 2015
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

CACTVS 3.385CC(C)N1CCN(CC1)C(=O)CN2[CH](c3ccc(cc3)C#N)C(=C(C)N(C2=O)c4cccc(c4)C(F)(F)F)C#N
OpenEye OEToolkits 1.7.6CC1=C(C(N(C(=O)N1c2cccc(c2)C(F)(F)F)CC(=O)N3CCN(CC3)C(C)C)c4ccc(cc4)C#N)C#N

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SMILES CANONICAL

CACTVS 3.385CC(C)N1CCN(CC1)C(=O)CN2[C@H](c3ccc(cc3)C#N)C(=C(C)N(C2=O)c4cccc(c4)C(F)(F)F)C#N
OpenEye OEToolkits 1.7.6CC1=C([C@H](N(C(=O)N1c2cccc(c2)C(F)(F)F)CC(=O)N3CCN(CC3)C(C)C)c4ccc(cc4)C#N)C#N

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InChI

InChI 1.03InChI=1S/C29H29F3N6O2/c1-19(2)35-11-13-36(14-12-35)26(39)18-37-27(22-9-7-21(16-33)8-10-22)25(17-34)20(3)38(28(37)40)24-6-4-5-23(15-24)29(30,31)32/h4-10,15,19,27H,11-14,18H2,1-3H3/t27-/m1/s1

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InChIKey

InChI 1.03MJSBQGLWAKMDDF-HHHXNRCGSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile

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PDB entries

Showing all 1 items

PDB-5a0b:
Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor

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