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- ChemComp-0UV: 4-fluoro-N-{(2E)-6-{[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0UV
NameName: 4-fluoro-N-{(2E)-6-{[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}-1-[cis-4-(propan-2-ylcarbamoyl)cyclohexyl]-1,3-dihydro-2H-benzimidazol-2-ylidene}benzamide

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Chemical information

Composition
Formula: C33H44FN5O3 / Number of atoms: 86 / Formula weight: 577.733 / Formal charge: 0
Others

4fod

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0UV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FOD
History
Create componentJun 22, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / PubChem_TPharma / 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 12.01Fc1ccc(cc1)C(=O)\N=C3/Nc2ccc(cc2N3C4CCC(C(=O)NC(C)C)CC4)CN5CCC(CC5)C(O)(C)C
CACTVS 3.370CC(C)NC(=O)[CH]1CC[CH](CC1)N2C(Nc3ccc(CN4CC[CH](CC4)C(C)(C)O)cc23)=NC(=O)c5ccc(F)cc5
OpenEye OEToolkits 1.7.6CC(C)NC(=O)C1CCC(CC1)N2c3cc(ccc3NC2=NC(=O)c4ccc(cc4)F)CN5CCC(CC5)C(C)(C)O

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SMILES CANONICAL

CACTVS 3.370CC(C)NC(=O)[C@H]1CC[C@H](CC1)N2C(Nc3ccc(CN4CC[C@H](CC4)C(C)(C)O)cc23)=NC(=O)c5ccc(F)cc5
OpenEye OEToolkits 1.7.6CC(C)NC(=O)C1CCC(CC1)N\2c3cc(ccc3N/C2=N\C(=O)c4ccc(cc4)F)CN5CCC(CC5)C(C)(C)O

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InChI

InChI 1.03InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+

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InChIKey

InChI 1.03WSTUJEXAPHIEIM-FEGDYQJNSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-fluoro-N-{(2E)-6-{[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}-1-[cis-4-(propan-2-ylcarbamoyl)cyclohexyl]-1,3-dihydro-2H-benzimidazol-2-ylidene}benzamide
OpenEye OEToolkits 1.7.6(NE)-4-fluoranyl-N-[5-[[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]methyl]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]-1H-benzimidazol-2-ylidene]benzamide

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PDB entries

Showing all 1 items

PDB-4fod:
Crystal structure of human anaplastic lymphoma kinase in complex with acyliminobenzimidazole inhibitor 36

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