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- ChemComp-LIA: (4-AMINO-2-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}PYRIMIDIN-5-Y... -

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Basic information

EntryDatabase: PDB chemical components / ID: LIA
NameName: (4-amino-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrimidin-5-yl)(2,3-difluoro-6-methoxyphenyl)methanone

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Chemical information

Composition
Formula: C18H21F2N5O4S / Number of atoms: 51 / Formula weight: 441.452 / Formal charge: 0
Others

2fvd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LIA / Model coordinates PDB-ID: 2FVD
History
Create componentFeb 3, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04O=S(=O)(N3CCC(Nc2nc(N)c(C(=O)c1c(F)c(F)ccc1OC)cn2)CC3)C
CACTVS 3.341COc1ccc(F)c(F)c1C(=O)c2cnc(NC3CCN(CC3)[S](C)(=O)=O)nc2N
OpenEye OEToolkits 1.5.0COc1ccc(c(c1C(=O)c2cnc(nc2N)NC3CCN(CC3)S(=O)(=O)C)F)F

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SMILES CANONICAL

CACTVS 3.341COc1ccc(F)c(F)c1C(=O)c2cnc(NC3CCN(CC3)[S](C)(=O)=O)nc2N
OpenEye OEToolkits 1.5.0COc1ccc(c(c1C(=O)c2cnc(nc2N)NC3CCN(CC3)S(=O)(=O)C)F)F

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InChI

InChI 1.03InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)

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InChIKey

InChI 1.03JRNJNYBQQYBCLE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4-amino-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrimidin-5-yl)(2,3-difluoro-6-methoxyphenyl)methanone
OpenEye OEToolkits 1.5.0[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxy-phenyl)methanone

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PDB entries

Showing all 1 items

PDB-2fvd:
Cyclin Dependent Kinase 2 (CDK2) with diaminopyrimidine inhibitor

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