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- ChemComp-4LP: 1-(cyclopropylmethyl)-4-fluoranyl-5-[5-methoxy-4-oxidanylidene-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4LP
NameName: 1-(cyclopropylmethyl)-4-fluoranyl-5-[5-methoxy-4-oxidanylidene-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dimethyl-indol-2-one

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Chemical information

Composition
Formula: C28H26FN5O3 / Number of atoms: 63 / Formula weight: 499.536 / Formal charge: 0
Others

5axq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4LP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AXQ
History
Other modificationAug 7, 2015
Initial releaseNov 11, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 3.385COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4ccc5N(CC6CC6)C(=O)C(C)(C)c5c4F
OpenEye OEToolkits 1.9.2CC1(c2c(ccc(c2F)N3C=C(C(=O)C(=N3)c4ccnn4c5ccccc5)OC)N(C1=O)CC6CC6)C

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SMILES CANONICAL

CACTVS 3.385COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4ccc5N(CC6CC6)C(=O)C(C)(C)c5c4F
OpenEye OEToolkits 1.9.2CC1(c2c(ccc(c2F)N3C=C(C(=O)C(=N3)c4ccnn4c5ccccc5)OC)N(C1=O)CC6CC6)C

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InChI

InChI 1.03InChI=1S/C28H26FN5O3/c1-28(2)23-19(32(27(28)36)15-17-9-10-17)11-12-20(24(23)29)33-16-22(37-3)26(35)25(31-33)21-13-14-30-34(21)18-7-5-4-6-8-18/h4-8,11-14,16-17H,9-10,15H2,1-3H3

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InChIKey

InChI 1.03GKNWEXDLAOKVLQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.9.21-(cyclopropylmethyl)-4-fluoranyl-5-[5-methoxy-4-oxidanylidene-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dimethyl-indol-2-one

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PDB entries

Showing all 1 items

PDB-5axq:
Crystal structure of the catalytic domain of PDE10A complexed with highly potent and brain-penetrant PDE10A Inhibitor with 2-oxindole scaffold

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