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- ChemComp-82Q: (2~{R},4~{R})-1-ethanoyl-~{N}-naphthalen-1-yl-4-phenyl-pyrrolidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 82Q
NameName: (2~{R},4~{R})-1-ethanoyl-~{N}-naphthalen-1-yl-4-phenyl-pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C23H22N2O2 / Number of atoms: 49 / Formula weight: 358.433 / Formal charge: 0
Others

7psq

Type: non-polymer / PDB classification: HETAIN / Three letter code: 82Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PSQ
History
Create componentSep 28, 2021
Modify descriptorAug 22, 2022
Initial releaseOct 5, 2022
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 3.385CC(=O)N1C[CH](C[CH]1C(=O)Nc2cccc3ccccc23)c4ccccc4
OpenEye OEToolkits 2.0.7CC(=O)N1CC(CC1C(=O)Nc2cccc3c2cccc3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1C[C@H](C[C@@H]1C(=O)Nc2cccc3ccccc23)c4ccccc4
OpenEye OEToolkits 2.0.7CC(=O)N1C[C@H](C[C@@H]1C(=O)Nc2cccc3c2cccc3)c4ccccc4

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InChI

InChI 1.06InChI=1S/C23H22N2O2/c1-16(26)25-15-19(17-8-3-2-4-9-17)14-22(25)23(27)24-21-13-7-11-18-10-5-6-12-20(18)21/h2-13,19,22H,14-15H2,1H3,(H,24,27)/t19-,22+/m0/s1

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InChIKey

InChI 1.06HXZFWDRYUUGFOU-SIKLNZKXSA-N

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PDB entries

Showing all 1 items

PDB-7psq:
Crystal structure of S100A4 labeled with NU074381b.

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