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- ChemComp-LLN: (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-(2-hydroxyethyloxy)-3-[2... -

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Basic information

EntryDatabase: PDB chemical components / ID: LLN
NameName: (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-(2-hydroxyethyloxy)-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one

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Chemical information

Composition
Formula: C28H38N4O5 / Number of atoms: 75 / Formula weight: 510.625 / Formal charge: 0
Others

5h2r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LLN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5H2R
History
Create componentOct 21, 2016
Initial releaseNov 1, 2017
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 3.385OCCOc1ccc(cc1OCCN2CCNC2=O)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35
OpenEye OEToolkits 2.0.6c1cc(c(cc1C2=NN(C(=O)C3C2CC=CC3)C4CCCCCC4)OCCN5CCNC5=O)OCCO

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SMILES CANONICAL

CACTVS 3.385OCCOc1ccc(cc1OCCN2CCNC2=O)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35
OpenEye OEToolkits 2.0.6c1cc(c(cc1C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCCCCC4)OCCN5CCNC5=O)OCCO

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InChI

InChI 1.03InChI=1S/C28H38N4O5/c33-16-18-37-24-12-11-20(19-25(24)36-17-15-31-14-13-29-28(31)35)26-22-9-5-6-10-23(22)27(34)32(30-26)21-7-3-1-2-4-8-21/h5-6,11-12,19,21-23,33H,1-4,7-10,13-18H2,(H,29,35)/t22-,23+/m0/s1

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InChIKey

InChI 1.03NSRKPNKUYKBHPD-XZOQPEGZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-(2-hydroxyethyloxy)-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one

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PDB entries

Showing all 1 items

PDB-5h2r:
Crystal structure of T brucei phosphodiesterase B2 bound to compound 15b

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