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- ChemComp-K3N: 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5... -

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Basic information

EntryDatabase: PDB chemical components / ID: K3N
NameName: 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-butyl-prop-2-ynamide

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Chemical information

Composition
Formula: C29H39N3O3 / Number of atoms: 74 / Formula weight: 477.638 / Formal charge: 0
Others

6rgk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K3N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RGK
History
Create componentApr 16, 2019
Initial releaseJul 24, 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 3.385CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C3CCCCCC3)C(=O)[CH]4CCCC[CH]24
OpenEye OEToolkits 2.0.7CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C(=O)C3C2CCCC3)C4CCCCCC4

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SMILES CANONICAL

CACTVS 3.385CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C3CCCCCC3)C(=O)[C@@H]4CCCC[C@H]24
OpenEye OEToolkits 2.0.7CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C(=O)[C@H]3[C@@H]2CCCC3)C4CCCCCC4

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InChI

InChI 1.03InChI=1S/C29H39N3O3/c1-3-4-19-30-27(33)18-16-21-20-22(15-17-26(21)35-2)28-24-13-9-10-14-25(24)29(34)32(31-28)23-11-7-5-6-8-12-23/h15,17,20,23-25H,3-14,19H2,1-2H3,(H,30,33)/t24-,25+/m0/s1

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InChIKey

InChI 1.03QLHBWGPAEHWNOH-LOSJGSFVSA-N

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PDB entries

Showing all 1 items

PDB-6rgk:
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-055

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