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- ChemComp-YCJ: (5-methyl-2-pyridin-4-yl-phenyl)-[4-oxidanyl-4-(phenylmethyl)pipe... -

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Basic information

EntryDatabase: PDB chemical components / ID: YCJ
NameName: (5-methyl-2-pyridin-4-yl-phenyl)-[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]methanone

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Chemical information

Composition
Formula: C25H26N2O2 / Number of atoms: 55 / Formula weight: 386.486 / Formal charge: 0
Others

7ls3

Type: non-polymer / PDB classification: HETAIN / Three letter code: YCJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LS3
History
Create componentFeb 18, 2021
Initial releaseAug 25, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1ccc(c2ccncc2)c(c1)C(=O)N3CCC(O)(CC3)Cc4ccccc4
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)C(=O)N2CCC(CC2)(Cc3ccccc3)O)c4ccncc4

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(c2ccncc2)c(c1)C(=O)N3CCC(O)(CC3)Cc4ccccc4
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)C(=O)N2CCC(CC2)(Cc3ccccc3)O)c4ccncc4

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InChI

InChI 1.03InChI=1S/C25H26N2O2/c1-19-7-8-22(21-9-13-26-14-10-21)23(17-19)24(28)27-15-11-25(29,12-16-27)18-20-5-3-2-4-6-20/h2-10,13-14,17,29H,11-12,15-16,18H2,1H3

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InChIKey

InChI 1.03SUPCEIFGZKXNGG-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ls3:
Co-complex CYP46A1 with 8114 (3f)

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