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- ChemComp-YBS: [4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]-(2-pyridin-4-ylpyridi... -

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Basic information

EntryDatabase: PDB chemical components / ID: YBS
NameName: [4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]-(2-pyridin-4-ylpyridin-3-yl)methanone

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Chemical information

Composition
Formula: C23H23N3O2 / Number of atoms: 51 / Formula weight: 373.448 / Formal charge: 0
Others

7lrl

Type: non-polymer / PDB classification: HETAIN / Three letter code: YBS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LRL
History
Create componentFeb 17, 2021
Initial releaseAug 25, 2021
External linksUniChem / ChemSpider / Brenda / ChEMBL / ChemicalBook / DrugBank / PubChem / SureChEMBL / 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 3.385OC1(CCN(CC1)C(=O)c2cccnc2c3ccncc3)Cc4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC2(CCN(CC2)C(=O)c3cccnc3c4ccncc4)O

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SMILES CANONICAL

CACTVS 3.385OC1(CCN(CC1)C(=O)c2cccnc2c3ccncc3)Cc4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC2(CCN(CC2)C(=O)c3cccnc3c4ccncc4)O

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InChI

InChI 1.03InChI=1S/C23H23N3O2/c27-22(20-7-4-12-25-21(20)19-8-13-24-14-9-19)26-15-10-23(28,11-16-26)17-18-5-2-1-3-6-18/h1-9,12-14,28H,10-11,15-17H2

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InChIKey

InChI 1.03XKUZMIUSBMCVPP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7lrl:
Co-complex CYP46A1 with 7742 (Soticlestat/TAK-935))

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