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- ChemComp-1KS: 4-fluoro-N-methyl-N-{1-[4-(1-methyl-1H-pyrazol-5-yl)phthalazin-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1KS
NameName: 4-fluoro-N-methyl-N-{1-[4-(1-methyl-1H-pyrazol-5-yl)phthalazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzamide

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Chemical information

Composition
Formula: C26H24F4N6O / Number of atoms: 61 / Formula weight: 512.502 / Formal charge: 0
Others

4jkv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1KS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JKV
History
Create componentMar 12, 2013
Initial releaseApr 24, 2013
External linksUniChem / ChemSpider / BindingDB / 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 12.01FC(F)(F)c1cc(F)ccc1C(=O)N(C)C5CCN(c4nnc(c2ccnn2C)c3ccccc34)CC5
CACTVS 3.370Cn1nccc1c2nnc(N3CCC(CC3)N(C)C(=O)c4ccc(F)cc4C(F)(F)F)c5ccccc25
OpenEye OEToolkits 1.7.6Cn1c(ccn1)c2c3ccccc3c(nn2)N4CCC(CC4)N(C)C(=O)c5ccc(cc5C(F)(F)F)F

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SMILES CANONICAL

CACTVS 3.370Cn1nccc1c2nnc(N3CCC(CC3)N(C)C(=O)c4ccc(F)cc4C(F)(F)F)c5ccccc25
OpenEye OEToolkits 1.7.6Cn1c(ccn1)c2c3ccccc3c(nn2)N4CCC(CC4)N(C)C(=O)c5ccc(cc5C(F)(F)F)F

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InChI

InChI 1.03InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3

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InChIKey

InChI 1.03SZBGQDXLNMELTB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-fluoro-N-methyl-N-{1-[4-(1-methyl-1H-pyrazol-5-yl)phthalazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzamide
OpenEye OEToolkits 1.7.64-fluoranyl-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide

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PDB entries

Showing all 1 items

PDB-4jkv:
Structure of the human smoothened 7TM receptor in complex with an antitumor agent

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