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- ChemComp-24R: N-[(1S,2R)-2-aminocyclohexyl]-4-[6-(1-methyl-1H-pyrazol-4-yl)pyra... -

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Basic information

EntryDatabase: PDB chemical components / ID: 24R
NameName: N-[(1S,2R)-2-aminocyclohexyl]-4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide

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Chemical information

Composition
Formula: C21H23N7OS / Number of atoms: 53 / Formula weight: 421.519 / Formal charge: 0
Others

3seg
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 24R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SEG
History
Create componentJun 16, 2011
Initial releaseFeb 17, 2016
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 12.01O=C(c4scc(c3cnn2cc(c1cn(nc1)C)cnc23)c4)NC5CCCCC5N
CACTVS 3.370Cn1cc(cn1)c2cnc3n(c2)ncc3c4csc(c4)C(=O)N[CH]5CCCC[CH]5N
OpenEye OEToolkits 1.7.2Cn1cc(cn1)c2cnc3c(cnn3c2)c4cc(sc4)C(=O)NC5CCCCC5N

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SMILES CANONICAL

CACTVS 3.370Cn1cc(cn1)c2cnc3n(c2)ncc3c4csc(c4)C(=O)N[C@H]5CCCC[C@H]5N
OpenEye OEToolkits 1.7.2Cn1cc(cn1)c2cnc3c(cnn3c2)c4cc(sc4)C(=O)N[C@H]5CCCC[C@H]5N

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InChI

InChI 1.03InChI=1S/C21H23N7OS/c1-27-10-15(8-24-27)14-7-23-20-16(9-25-28(20)11-14)13-6-19(30-12-13)21(29)26-18-5-3-2-4-17(18)22/h6-12,17-18H,2-5,22H2,1H3,(H,26,29)/t17-,18+/m1/s1

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InChIKey

InChI 1.03LYADGAGFYYXXIO-MSOLQXFVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1S,2R)-2-aminocyclohexyl]-4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
OpenEye OEToolkits 1.7.2N-[(1S,2R)-2-azanylcyclohexyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide

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PDB-5eak:
Optimization of Microtubule Affinity Regulating Kinase (MARK) Inhibitors with Improved Physical Properties

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