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- ChemComp-IZG: 3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)a... -

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Basic information

EntryDatabase: PDB chemical components / ID: IZG
NameName: 3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione
Commentinhibitor*YM

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Chemical information

Composition
Formula: C17H15F2IN4O4 / Number of atoms: 43 / Formula weight: 504.227 / Formal charge: 0
Others

3pp1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IZG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PP1
History
Create componentNov 24, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / Nikkaji / 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 12.01Ic1ccc(c(F)c1)NC2=C(F)C(=O)N(C=3N=CN(C(=O)C2=3)CC(O)CO)C
CACTVS 3.370CN1C(=O)C(=C(Nc2ccc(I)cc2F)C3=C1N=CN(C[CH](O)CO)C3=O)F
OpenEye OEToolkits 1.7.0CN1C2=C(C(=C(C1=O)F)Nc3ccc(cc3F)I)C(=O)N(C=N2)CC(CO)O

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SMILES CANONICAL

CACTVS 3.370CN1C(=O)C(=C(Nc2ccc(I)cc2F)C3=C1N=CN(C[C@@H](O)CO)C3=O)F
OpenEye OEToolkits 1.7.0CN1C2=C(C(=C(C1=O)F)Nc3ccc(cc3F)I)C(=O)N(C=N2)C[C@H](CO)O

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InChI

InChI 1.03InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1

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InChIKey

InChI 1.03RCLQNICOARASSR-SECBINFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione
OpenEye OEToolkits 1.7.03-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodo-phenyl)amino]-8-methyl-pyrido[2,3-d]pyrimidine-4,7-dione

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PDB entries

Showing all 1 items

PDB-3pp1:
Crystal Structure of the Human Mitogen-activated protein kinase kinase 1 (MEK 1) in complex with ligand and MgATP

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