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- ChemComp-4I7: (4~{a}~{S},8~{a}~{R})-4-[4-methoxy-3-[[2-(trifluoromethyl)phenyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4I7
NameName: (4~{a}~{S},8~{a}~{R})-4-[4-methoxy-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one

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Chemical information

Composition
Formula: C34H32F3N5O3S / Number of atoms: 78 / Formula weight: 647.71 / Formal charge: 0
Others

6ibf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4I7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IBF
History
Create componentNov 29, 2018
Initial releaseDec 18, 2019
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ccc(cc1OCc2ccccc2C(F)(F)F)C3=NN(C4CCN(CC4)c5ncnc6ccsc56)C(=O)[CH]7CC=CC[CH]37
OpenEye OEToolkits 2.0.6COc1ccc(cc1OCc2ccccc2C(F)(F)F)C3=NN(C(=O)C4C3CC=CC4)C5CCN(CC5)c6c7c(ccs7)ncn6

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1OCc2ccccc2C(F)(F)F)C3=NN(C4CCN(CC4)c5ncnc6ccsc56)C(=O)[C@@H]7CC=CC[C@H]37
OpenEye OEToolkits 2.0.6COc1ccc(cc1OCc2ccccc2C(F)(F)F)C3=NN(C(=O)[C@H]4[C@@H]3CC=CC4)C5CCN(CC5)c6c7c(ccs7)ncn6

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InChI

InChI 1.03InChI=1S/C34H32F3N5O3S/c1-44-28-11-10-21(18-29(28)45-19-22-6-2-5-9-26(22)34(35,36)37)30-24-7-3-4-8-25(24)33(43)42(40-30)23-12-15-41(16-13-23)32-31-27(14-17-46-31)38-20-39-32/h2-6,9-11,14,17-18,20,23-25H,7-8,12-13,15-16,19H2,1H3/t24-,25+/m0/s1

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InChIKey

InChI 1.03BVADHKPPTNFKBH-LOSJGSFVSA-N

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PDB entries

Showing all 1 items

PDB-6ibf:
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-417

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