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- ChemComp-K1Q: 3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5... -

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Basic information

EntryDatabase: PDB chemical components / ID: K1Q
NameName: 3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-[2-(2-fluorophenyl)ethyl]prop-2-ynamide

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Chemical information

Composition
Formula: C29H30FN3O3 / Number of atoms: 66 / Formula weight: 487.565 / Formal charge: 0
Others

6rfw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K1Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RFW
History
Create componentApr 16, 2019
Initial releaseJul 24, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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(cc1C#CC(=O)NCCc2ccccc2F)C3=NN(C(C)C)C(=O)[CH]4CC=CC[CH]34
OpenEye OEToolkits 2.0.7CC(C)N1C(=O)C2CC=CCC2C(=N1)c3ccc(c(c3)C#CC(=O)NCCc4ccccc4F)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1C#CC(=O)NCCc2ccccc2F)C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34
OpenEye OEToolkits 2.0.7CC(C)N1C(=O)[C@@H]2CC=CC[C@@H]2C(=N1)c3ccc(c(c3)C#CC(=O)NCCc4ccccc4F)OC

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InChI

InChI 1.03InChI=1S/C29H30FN3O3/c1-19(2)33-29(35)24-10-6-5-9-23(24)28(32-33)22-12-14-26(36-3)21(18-22)13-15-27(34)31-17-16-20-8-4-7-11-25(20)30/h4-8,11-12,14,18-19,23-24H,9-10,16-17H2,1-3H3,(H,31,34)/t23-,24+/m0/s1

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InChIKey

InChI 1.03UAIXEGFVIVPDNH-BJKOFHAPSA-N

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PDB entries

Showing all 1 items

PDB-6rfw:
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1039

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