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- ChemComp-77D: 2-[(2-fluoro-4-iodophenyl)amino]-5,5-dimethyl-8-oxo-N-[(3R)-piper... -

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Basic information

EntryDatabase: PDB chemical components / ID: 77D
NameName: 2-[(2-fluoro-4-iodophenyl)amino]-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepine-3-carboxamide

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Chemical information

Composition
Formula: C22H26FIN4O2S / Number of atoms: 57 / Formula weight: 556.435 / Formal charge: 0
Others

3sls

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 77D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SLS
History
Create componentJun 30, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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)Nc2sc4C(=O)NCC(Cc4c2C(=O)NC3CCCNC3)(C)C
CACTVS 3.370CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N[CH]4CCCNC4)c2C1
OpenEye OEToolkits 1.7.2CC1(Cc2c(c(sc2C(=O)NC1)Nc3ccc(cc3F)I)C(=O)NC4CCCNC4)C

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SMILES CANONICAL

CACTVS 3.370CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N[C@@H]4CCCNC4)c2C1
OpenEye OEToolkits 1.7.2CC1(Cc2c(c(sc2C(=O)NC1)Nc3ccc(cc3F)I)C(=O)N[C@@H]4CCCNC4)C

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InChI

InChI 1.03InChI=1S/C22H26FIN4O2S/c1-22(2)9-14-17(19(29)27-13-4-3-7-25-10-13)21(31-18(14)20(30)26-11-22)28-16-6-5-12(24)8-15(16)23/h5-6,8,13,25,28H,3-4,7,9-11H2,1-2H3,(H,26,30)(H,27,29)/t13-/m1/s1

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InChIKey

InChI 1.03YSSBOOQPHTZACI-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(2-fluoro-4-iodophenyl)amino]-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepine-3-carboxamide
OpenEye OEToolkits 1.7.22-[(2-fluoranyl-4-iodanyl-phenyl)amino]-5,5-dimethyl-8-oxidanylidene-N-[(3R)-piperidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-3sls:
Crystal Structure of human MEK-1 kinase in complex with UCB1353770 and AMPPNP

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