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- ChemComp-D0B: 3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-[(2~{R},6... -

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Basic information

EntryDatabase: PDB chemical components / ID: D0B
NameName: 3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]propan-1-one

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Chemical information

Composition
Formula: C24H33N3O4 / Number of atoms: 64 / Formula weight: 427.537 / Formal charge: 0
Others

6f8v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D0B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6F8V
History
Create componentDec 13, 2017
Initial releaseMay 16, 2018
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 3.385COc1ccc(cc1OC2CCCC2)c3ccn(CCC(=O)N4C[CH](C)O[CH](C)C4)n3
OpenEye OEToolkits 2.0.6CC1CN(CC(O1)C)C(=O)CCn2ccc(n2)c3ccc(c(c3)OC4CCCC4)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1OC2CCCC2)c3ccn(CCC(=O)N4C[C@@H](C)O[C@H](C)C4)n3
OpenEye OEToolkits 2.0.6C[C@@H]1CN(C[C@H](O1)C)C(=O)CCn2ccc(n2)c3ccc(c(c3)OC4CCCC4)OC

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InChI

InChI 1.03InChI=1S/C24H33N3O4/c1-17-15-26(16-18(2)30-17)24(28)11-13-27-12-10-21(25-27)19-8-9-22(29-3)23(14-19)31-20-6-4-5-7-20/h8-10,12,14,17-18,20H,4-7,11,13,15-16H2,1-3H3/t17-,18-/m1/s1

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InChIKey

InChI 1.03LHNCPVPBFABTSP-QZTJIDSGSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]propan-1-one

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PDB entries

Showing all 1 items

PDB-6f8v:
Crystal structure of the PDE4D catalytic domain in complex with GEBR-18b

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