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- ChemComp-E6N: (4~{a}~{S},8~{a}~{S})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: E6N
NameName: (4~{a}~{S},8~{a}~{S})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-[1-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperidin-4-yl]-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-one

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Chemical information

Composition
Formula: C34H37N7O6 / Number of atoms: 84 / Formula weight: 639.701 / Formal charge: 0
Others

6fta

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E6N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FTA
History
Create componentFeb 20, 2018
Initial releaseMar 20, 2019
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

CACTVS 3.385COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ccc6ncc(n6n5)[N+]([O-])=O)C(=O)[CH]7CCCC[CH]37
OpenEye OEToolkits 2.0.6COc1ccccc1COc2cc(ccc2OC)C3=NN(C(=O)C4C3CCCC4)C5CCN(CC5)c6ccc7ncc(n7n6)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ccc6ncc(n6n5)[N+]([O-])=O)C(=O)[C@H]7CCCC[C@H]37
OpenEye OEToolkits 2.0.6COc1ccccc1COc2cc(ccc2OC)C3=NN(C(=O)[C@@H]4[C@@H]3CCCC4)C5CCN(CC5)c6ccc7ncc(n7n6)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C34H37N7O6/c1-45-27-10-6-3-7-23(27)21-47-29-19-22(11-12-28(29)46-2)33-25-8-4-5-9-26(25)34(42)39(37-33)24-15-17-38(18-16-24)31-14-13-30-35-20-32(41(43)44)40(30)36-31/h3,6-7,10-14,19-20,24-26H,4-5,8-9,15-18,21H2,1-2H3/t25-,26-/m0/s1

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InChIKey

InChI 1.03ZKCRNRMMYMOGBM-UIOOFZCWSA-N

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PDB entries

Showing all 1 items

PDB-6fta:
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-3098

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