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- ChemComp-5RC: ~{N}-[(1~{R},6~{R})-6-azanyl-2,2-bis(fluoranyl)cyclohexyl]-5-ethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5RC
NameName: ~{N}-[(1~{R},6~{R})-6-azanyl-2,2-bis(fluoranyl)cyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide

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Chemical information

Composition
Formula: C20H20F5N5OS / Number of atoms: 52 / Formula weight: 473.463 / Formal charge: 0
Others

5es1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5RC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ES1
History
Create componentNov 17, 2015
Initial releaseDec 2, 2015
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

CACTVS 3.385CCc1sc(cc1c2cnn3cc(cnc23)C(F)(F)F)C(=O)N[CH]4[CH](N)CCCC4(F)F
OpenEye OEToolkits 2.0.4CCc1c(cc(s1)C(=O)NC2C(CCCC2(F)F)N)c3cnn4c3ncc(c4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CCc1sc(cc1c2cnn3cc(cnc23)C(F)(F)F)C(=O)N[C@@H]4[C@H](N)CCCC4(F)F
OpenEye OEToolkits 2.0.4CCc1c(cc(s1)C(=O)N[C@@H]2[C@@H](CCCC2(F)F)N)c3cnn4c3ncc(c4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H20F5N5OS/c1-2-14-11(12-8-28-30-9-10(20(23,24)25)7-27-17(12)30)6-15(32-14)18(31)29-16-13(26)4-3-5-19(16,21)22/h6-9,13,16H,2-5,26H2,1H3,(H,29,31)/t13-,16-/m1/s1

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InChIKey

InChI 1.03QXXZIVGTJXYLQO-CZUORRHYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4~{N}-[(1~{R},6~{R})-6-azanyl-2,2-bis(fluoranyl)cyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5es1:
CRYSTAL STRUCTURE OF MICROTUBULE AFFINITY-REGULATING KINASE 4 CATALYTIC DOMAIN IN COMPLEX WITH A PYRAZOLOPYRIMIDINE INHIBITOR

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