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- ChemComp-KHH: methyl ~{N}-[4-aminocarbonyl-1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[... -

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Basic information

EntryDatabase: PDB chemical components / ID: KHH
NameName: methyl ~{N}-[4-aminocarbonyl-1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[(4-ethenyl-2-fluoranyl-5-oxidanyl-phenyl)methyl]-3-fluoranyl-piperidin-4-yl]pyrazol-3-yl]carbamate

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Chemical information

Composition
Formula: C22H24F2N6O4 / Number of atoms: 58 / Formula weight: 474.461 / Formal charge: 0
Others

6rse

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KHH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RSE
History
Create componentMay 21, 2019
Initial releaseJul 8, 2020
External linksUniChem / ChemSpider / 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 3.385COC(=O)Nc1nn(cc1C(N)=O)[C]2(CCN(C[CH]2F)Cc3cc(O)c(C=C)cc3F)CC#N
OpenEye OEToolkits 2.0.7COC(=O)Nc1c(cn(n1)C2(CCN(CC2F)Cc3cc(c(cc3F)C=C)O)CC#N)C(=O)N

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SMILES CANONICAL

CACTVS 3.385COC(=O)Nc1nn(cc1C(N)=O)[C@]2(CCN(C[C@H]2F)Cc3cc(O)c(C=C)cc3F)CC#N
OpenEye OEToolkits 2.0.7COC(=O)Nc1c(cn(n1)[C@]2(CCN(C[C@H]2F)Cc3cc(c(cc3F)C=C)O)CC#N)C(=O)N

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InChI

InChI 1.03InChI=1S/C22H24F2N6O4/c1-3-13-8-16(23)14(9-17(13)31)10-29-7-5-22(4-6-25,18(24)12-29)30-11-15(19(26)32)20(28-30)27-21(33)34-2/h3,8-9,11,18,31H,1,4-5,7,10,12H2,2H3,(H2,26,32)(H,27,28,33)/t18-,22+/m1/s1

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InChIKey

InChI 1.03KNQPQNPPLBJXJR-GCJKJVERSA-N

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PDB entries

Showing all 1 items

PDB-6rse:
Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class

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