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- ChemComp-D62: (4aS,8aR)-2-(1-{2-aminothieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: D62
NameName: (4aS,8aR)-2-(1-{2-aminothieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4-(3,4- dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one

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Chemical information

Composition
Formula: C27H30N6O3S / Number of atoms: 67 / Formula weight: 518.631 / Formal charge: 0
Others

6fdw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D62 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FDW
History
Create componentDec 28, 2017
Modify nameJan 12, 2018
Initial releaseApr 10, 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 3.385COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5sccc45)C(=O)[CH]6CC=CC[CH]26
OpenEye OEToolkits 2.0.6COc1ccc(cc1OC)C2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)c5c6ccsc6nc(n5)N

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5sccc45)C(=O)[C@@H]6CC=CC[C@H]26
OpenEye OEToolkits 2.0.6COc1ccc(cc1OC)C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCN(CC4)c5c6ccsc6nc(n5)N

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InChI

InChI 1.03InChI=1S/C27H30N6O3S/c1-35-21-8-7-16(15-22(21)36-2)23-18-5-3-4-6-19(18)26(34)33(31-23)17-9-12-32(13-10-17)24-20-11-14-37-25(20)30-27(28)29-24/h3-4,7-8,11,14-15,17-19H,5-6,9-10,12-13H2,1-2H3,(H2,28,29,30)/t18-,19+/m0/s1

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InChIKey

InChI 1.03VRSCGUCAJHMOSB-RBUKOAKNSA-N

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PDB entries

Showing all 2 items

PDB-6fdw:
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-356

PDB-6fe7:
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-356

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