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- ChemComp-CKK: N-{[4-({5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]tri... -

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Basic information

EntryDatabase: PDB chemical components / ID: CKK
NameName: N-{[4-({5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}oxy)-3-fluorophenyl]carbamoyl}-2-(4-fluorophenyl)acetamide

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Chemical information

Composition
Formula: C27H27F2N7O3 / Number of atoms: 66 / Formula weight: 535.545 / Formal charge: 0
Others

3c1x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CKK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3C1X
History
Create componentJan 25, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04Fc1ccc(cc1)CC(=O)NC(=O)Nc5ccc(Oc4ncnn2c4c(cc2)CN3CCC(N)CC3)c(F)c5
CACTVS 3.341NC1CCN(CC1)Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(=O)NC(=O)Nc2ccc(c(c2)F)Oc3c4c(ccn4ncn3)CN5CCC(CC5)N)F

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SMILES CANONICAL

CACTVS 3.341NC1CCN(CC1)Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(=O)NC(=O)Nc2ccc(c(c2)F)Oc3c4c(ccn4ncn3)CN5CCC(CC5)N)F

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InChI

InChI 1.03InChI=1S/C27H27F2N7O3/c28-19-3-1-17(2-4-19)13-24(37)34-27(38)33-21-5-6-23(22(29)14-21)39-26-25-18(7-12-36(25)32-16-31-26)15-35-10-8-20(30)9-11-35/h1-7,12,14,16,20H,8-11,13,15,30H2,(H2,33,34,37,38)

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InChIKey

InChI 1.03YQQFRBUHZZNTGY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{[4-({5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}oxy)-3-fluorophenyl]carbamoyl}-2-(4-fluorophenyl)acetamide
OpenEye OEToolkits 1.5.0N-[[4-[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluoro-phenyl]carbamoyl]-2-(4-fluorophenyl)ethanamide

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PDB entries

Showing all 1 items

PDB-3c1x:
Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor c-MET in complex with a Pyrrolotriazine based inhibitor

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