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- ChemComp-WG1: 6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[... -

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Basic information

EntryDatabase: PDB chemical components / ID: WG1
NameName: 6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one

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Chemical information

Composition
Formula: C20H27F2N5O4S / Number of atoms: 59 / Formula weight: 471.521 / Formal charge: 0
Others

7kjs

Type: non-polymer / PDB classification: HETAIN / Three letter code: WG1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KJS
History
Create componentOct 27, 2020
Initial releaseJun 23, 2021
External linksUniChem / ChemSpider / BindingDB / ChemicalBook / DrugBank / GtoPharmacology / 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 12.01c2nc(NC1CCN(CC1)S(C)(=O)=O)nc3c2C=C(C(N3C4CCCC4(C)O)=O)C(F)F
CACTVS 3.385C[C]1(O)CCC[CH]1N2C(=O)C(=Cc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc23)C(F)F
OpenEye OEToolkits 2.0.7CC1(CCCC1N2c3c(cnc(n3)NC4CCN(CC4)S(=O)(=O)C)C=C(C2=O)C(F)F)O

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SMILES CANONICAL

CACTVS 3.385C[C@@]1(O)CCC[C@H]1N2C(=O)C(=Cc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc23)C(F)F
OpenEye OEToolkits 2.0.7C[C@]1(CCC[C@H]1N2c3c(cnc(n3)NC4CCN(CC4)S(=O)(=O)C)C=C(C2=O)C(F)F)O

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InChI

InChI 1.03InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25)/t15-,20-/m1/s1

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InChIKey

InChI 1.03QIEKHLDZKRQLLN-FOIQADDNSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits 2.0.76-[bis(fluoranyl)methyl]-8-[(1~{R},2~{R})-2-methyl-2-oxidanyl-cyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one

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PDB entries

Showing all 1 items

PDB-7kjs:
Crystal structure of CDK2/cyclin E in complex with PF-06873600

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