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- ChemComp-H94: 6-{4-[(4R)-4-hydroxy-6-oxo-4-(trifluoromethyl)-4,5,6,7-tetrahydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: H94
NameName: 6-{4-[(4R)-4-hydroxy-6-oxo-4-(trifluoromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine-3-carbonitrile

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Chemical information

Composition
Formula: C19H16F6N6O2 / Number of atoms: 49 / Formula weight: 474.36 / Formal charge: 0
Others

6dtj
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H94 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DTJ
History
Create componentJun 18, 2018
Initial releaseOct 3, 2018
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 12.01c3(C1CCN(CC1)c2cc(C(F)(F)F)c(C#N)cn2)nnc4c3C(C(F)(F)F)(O)CC(N4)=O
CACTVS 3.385O[C]1(CC(=O)Nc2n[nH]c(C3CCN(CC3)c4cc(c(cn4)C#N)C(F)(F)F)c12)C(F)(F)F
OpenEye OEToolkits 2.0.6c1c(c(cnc1N2CCC(CC2)c3c4c(n[nH]3)NC(=O)CC4(C(F)(F)F)O)C#N)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385O[C@@]1(CC(=O)Nc2n[nH]c(C3CCN(CC3)c4cc(c(cn4)C#N)C(F)(F)F)c12)C(F)(F)F
OpenEye OEToolkits 2.0.6c1c(c(cnc1N2CCC(CC2)c3c4c(n[nH]3)NC(=O)C[C@@]4(C(F)(F)F)O)C#N)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C19H16F6N6O2/c20-18(21,22)11-5-12(27-8-10(11)7-26)31-3-1-9(2-4-31)15-14-16(30-29-15)28-13(32)6-17(14,33)19(23,24)25/h5,8-9,33H,1-4,6H2,(H2,28,29,30,32)/t17-/m1/s1

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InChIKey

InChI 1.03VTEXGUOJJDWHCA-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-{4-[(4R)-4-hydroxy-6-oxo-4-(trifluoromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine-3-carbonitrile
OpenEye OEToolkits 2.0.66-[4-[(4~{R})-4-oxidanyl-6-oxidanylidene-4-(trifluoromethyl)-5,7-dihydro-2~{H}-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

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PDB entries

Showing all 1 items

PDB-6mvd:
Crystal structure of Lecithin:cholesterol acyltransferase (LCAT) in complex with isopropyl dodec-11-enylfluorophosphonate (IDFP) and a small molecule activator

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