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- ChemComp-OHW: 4-[2-[(2~{R})-2-[3-propyl-6-(trifluoromethyloxy)-1~{H}-indol-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: OHW
NameName: 4-[2-[(2~{R})-2-[3-propyl-6-(trifluoromethyloxy)-1~{H}-indol-2-yl]piperidin-1-yl]ethyl]morpholine
Synonyms: CAD204520

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Chemical information

Composition
Formula: C23H32F3N3O2 / Number of atoms: 63 / Formula weight: 439.514 / Formal charge: 0
Others

6yaa

Type: non-polymer / PDB classification: HETAIN / Three letter code: OHW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YAA
History
Create componentMar 12, 2020
Initial releaseMay 20, 2020
Modify synonymsJun 5, 2020
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 3.385CCCc1c([nH]c2cc(OC(F)(F)F)ccc12)[CH]3CCCCN3CCN4CCOCC4
OpenEye OEToolkits 2.0.7CCCc1c2ccc(cc2[nH]c1C3CCCCN3CCN4CCOCC4)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CCCc1c([nH]c2cc(OC(F)(F)F)ccc12)[C@H]3CCCCN3CCN4CCOCC4
OpenEye OEToolkits 2.0.7CCCc1c2ccc(cc2[nH]c1[C@H]3CCCCN3CCN4CCOCC4)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C23H32F3N3O2/c1-2-5-19-18-8-7-17(31-23(24,25)26)16-20(18)27-22(19)21-6-3-4-9-29(21)11-10-28-12-14-30-15-13-28/h7-8,16,21,27H,2-6,9-15H2,1H3/t21-/m1/s1

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InChIKey

InChI 1.03UNPIVXUWRQMOQC-OAQYLSRUSA-N

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PDB entries

Showing all 1 items

PDB-6yaa:
Structure of the (SR) Ca2+-ATPase bound to the inhibitor compound CAD204520 and TNP-ATP

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