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- ChemComp-9OZ: N-[(2-methoxypyridin-4-yl)methyl]-2-[(1R)-1-(naphthalen-1-yl)ethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9OZ
NameName: N-[(2-methoxypyridin-4-yl)methyl]-2-[(1R)-1-(naphthalen-1-yl)ethyl]-2-azaspiro[3.3]heptane-6-carboxamide

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Chemical information

Composition
Formula: C26H29N3O2 / Number of atoms: 60 / Formula weight: 415.527 / Formal charge: 0
Others

7skr

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9OZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SKR
History
Create componentOct 22, 2021
Initial releaseMar 2, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01CC(c1cccc2ccccc21)N1CC2(CC(C2)C(=O)NCc2ccnc(OC)c2)C1
CACTVS 3.385COc1cc(CNC(=O)C2CC3(C2)CN(C3)[CH](C)c4cccc5ccccc45)ccn1
OpenEye OEToolkits 2.0.7CC(c1cccc2c1cccc2)N3CC4(C3)CC(C4)C(=O)NCc5ccnc(c5)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc(CNC(=O)C2CC3(C2)CN(C3)[C@H](C)c4cccc5ccccc45)ccn1
OpenEye OEToolkits 2.0.7C[C@H](c1cccc2c1cccc2)N3CC4(C3)CC(C4)C(=O)NCc5ccnc(c5)OC

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InChI

InChI 1.03InChI=1S/C26H29N3O2/c1-18(22-9-5-7-20-6-3-4-8-23(20)22)29-16-26(17-29)13-21(14-26)25(30)28-15-19-10-11-27-24(12-19)31-2/h3-12,18,21H,13-17H2,1-2H3,(H,28,30)/t18-/m1/s1

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InChIKey

InChI 1.03RZDSJGBICFMVFS-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2-methoxypyridin-4-yl)methyl]-2-[(1R)-1-(naphthalen-1-yl)ethyl]-2-azaspiro[3.3]heptane-6-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[(2-methoxypyridin-4-yl)methyl]-2-[(1~{R})-1-naphthalen-1-ylethyl]-2-azaspiro[3.3]heptane-6-carboxamide

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PDB entries

Showing all 1 items

PDB-7skr:
BtSCoV-Rf1.2004 Papain-Like protease bound to the non-covalent inhibitor 37

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