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- ChemComp-R4V: (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyraz... -

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Basic information

EntryDatabase: PDB chemical components / ID: R4V
NameName: (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide

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Chemical information

Composition
Formula: C18H20F3N7O / Number of atoms: 49 / Formula weight: 407.393 / Formal charge: 0
Others

6vnx

Type: non-polymer / PDB classification: HETAIN / Three letter code: R4V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VNX
History
Create componentJan 30, 2020
Initial releaseApr 8, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01n1c(ncc(c1N3CC2C(C2C)(C3)NC(C4C(F)(C4)F)=O)F)Nc5cn(nc5)C
CACTVS 3.385C[CH]1[CH]2CN(C[C]12NC(=O)[CH]3CC3(F)F)c4nc(Nc5cnn(C)c5)ncc4F
OpenEye OEToolkits 2.0.7CC1C2C1(CN(C2)c3c(cnc(n3)Nc4cnn(c4)C)F)NC(=O)C5CC5(F)F

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1[C@@H]2CN(C[C@]12NC(=O)[C@@H]3CC3(F)F)c4nc(Nc5cnn(C)c5)ncc4F
OpenEye OEToolkits 2.0.7C[C@@H]1[C@H]2[C@@]1(CN(C2)c3c(cnc(n3)Nc4cnn(c4)C)F)NC(=O)[C@@H]5CC5(F)F

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InChI

InChI 1.03InChI=1S/C18H20F3N7O/c1-9-12-7-28(8-17(9,12)26-15(29)11-3-18(11,20)21)14-13(19)5-22-16(25-14)24-10-4-23-27(2)6-10/h4-6,9,11-12H,3,7-8H2,1-2H3,(H,26,29)(H,22,24,25)/t9-,11+,12+,17+/m1/s1

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InChIKey

InChI 1.03VFTQZQGHFFDMQS-RSNHQYPWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
OpenEye OEToolkits 2.0.7(1~{S})-2,2-bis(fluoranyl)-~{N}-[(1~{S},5~{R},6~{R})-3-[5-fluoranyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide

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PDB entries

Showing all 1 items

PDB-6vnx:
Crystal structure of TYK2 kinase with compound 19

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