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- ChemComp-KUV: 5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1H-py... -

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Basic information

EntryDatabase: PDB chemical components / ID: KUV
NameName: 5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-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: C20H22F3N7OS / Number of atoms: 54 / Formula weight: 465.495 / Formal charge: 0
Others

6no9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KUV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NO9
History
Create componentJan 16, 2019
Initial releaseFeb 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(C(F)CC4)N)C
CACTVS 3.385Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CC[CH](N)[CH](F)CC4
OpenEye OEToolkits 2.0.6Cn1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CCC(C(CC4)F)N

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CC[C@@H](N)[C@H](F)CC4
OpenEye OEToolkits 2.0.6Cn1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CC[C@H]([C@@H](CC4)F)N

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InChI

InChI 1.03InChI=1S/C20H22F3N7OS/c1-29-20(30-7-5-10(21)13(24)6-8-30)14(9-26-29)27-18(31)16-17(25)32-19(28-16)15-11(22)3-2-4-12(15)23/h2-4,9-10,13H,5-8,24-25H2,1H3,(H,27,31)/t10-,13-/m1/s1

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InChIKey

InChI 1.03NHXVGMQFCYBLTL-ZWNOBZJWSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-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~{R},5~{R})-4-azanyl-5-fluoranyl-azepan-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 2 items

PDB-6no9:
PIM1 in complex with Cpd16 (5-amino-N-(5-((4R,5R)-4-amino-5-fluoroazepan-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide)

PDB-6o5y:
Structure of Human Cytochrome P450 1A1 with 5-amino-N-(5-((4R,5R)-4-amino-5-fluoroazepan-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide)

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