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- ChemComp-KUY: 5-amino-N-{5-[(4S)-4-aminoazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: KUY
NameName: 5-amino-N-{5-[(4S)-4-aminoazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

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Chemical information

Composition
Formula: C20H23F2N7OS / Number of atoms: 54 / Formula weight: 447.505 / Formal charge: 0
Others

6no8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KUY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NO8
History
Create componentJan 17, 2019
Initial releaseNov 27, 2019
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 12.01n3(c(c(NC(c2nc(c1c(cccc1F)F)sc2N)=O)cn3)N4CCC(CCC4)N)C
CACTVS 3.385Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CCC[CH](N)CC4
OpenEye OEToolkits 2.0.6Cn1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CCCC(CC4)N

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CCC[C@H](N)CC4
OpenEye OEToolkits 2.0.6Cn1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CCC[C@@H](CC4)N

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InChI

InChI 1.03InChI=1S/C20H23F2N7OS/c1-28-20(29-8-3-4-11(23)7-9-29)14(10-25-28)26-18(30)16-17(24)31-19(27-16)15-12(21)5-2-6-13(15)22/h2,5-6,10-11H,3-4,7-9,23-24H2,1H3,(H,26,30)/t11-/m0/s1

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InChIKey

InChI 1.03JEVIKKKBDOXJFA-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.015-amino-N-{5-[(4S)-4-aminoazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
OpenEye OEToolkits 2.0.65-azanyl-~{N}-[5-[(4~{S})-4-azanylazepan-1-yl]-1-methyl-pyrazol-4-yl]-2-[2,6-bis(fluoranyl)phenyl]-1,3-thiazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-6no8:
PIM1 in complex with Cpd9 ((R)-5-amino-N-(3-(4-aminoazepan-1-yl)-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide)

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