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- ChemComp-6RV: (1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6RV
NameName: (1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile

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Chemical information

Composition
Formula: C16H8ClF6N5OS / Number of atoms: 38 / Formula weight: 467.776 / Formal charge: 0
Others

5kdt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6RV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KDT
History
Create componentJun 9, 2016
Initial releaseJul 13, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / 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 3.385FC(F)(F)c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[CH]4C[CH]4C#N)C(F)(F)F)n1
OpenEye OEToolkits 2.0.5c1c(nn(c1Cl)CC2=CC(=O)N3C(=C(SC3=N2)C(F)(F)F)C4CC4C#N)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[C@@H]4C[C@H]4C#N)C(F)(F)F)n1
OpenEye OEToolkits 2.0.5c1c(nn(c1Cl)CC2=CC(=O)N3C(=C(SC3=N2)C(F)(F)F)[C@@H]4C[C@H]4C#N)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C16H8ClF6N5OS/c17-10-3-9(15(18,19)20)26-27(10)5-7-2-11(29)28-12(8-1-6(8)4-24)13(16(21,22)23)30-14(28)25-7/h2-3,6,8H,1,5H2/t6-,8+/m0/s1

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InChIKey

InChI 1.03FTIBNGABJNFFAI-POYBYMJQSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile

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PDB entries

Showing all 1 items

PDB-5kdt:
Structure of the human GluN1/GluN2A LBD in complex with GNE0723

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