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- ChemComp-YFY: (2R,3R)-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(propan-2-yl)pi... -

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Basic information

EntryDatabase: PDB chemical components / ID: YFY
NameName: (2R,3R)-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(propan-2-yl)piperidine-2-carboxamide

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Chemical information

Composition
Formula: C19H25N3O3 / Number of atoms: 50 / Formula weight: 343.42 / Formal charge: 0
Others

7lvi

Type: non-polymer / PDB classification: HETAIN / Three letter code: YFY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LVI
History
Create componentFeb 26, 2021
Initial releaseJul 28, 2021
External linksUniChem / ChemSpider / 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

ACDLabs 12.01COc2cc(ccc2c1cnco1)NC(=O)C3C(C(C)C)CCCN3
CACTVS 3.385COc1cc(NC(=O)[CH]2NCCC[CH]2C(C)C)ccc1c3ocnc3
OpenEye OEToolkits 2.0.7CC(C)C1CCCNC1C(=O)Nc2ccc(c(c2)OC)c3cnco3

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SMILES CANONICAL

CACTVS 3.385COc1cc(NC(=O)[C@@H]2NCCC[C@@H]2C(C)C)ccc1c3ocnc3
OpenEye OEToolkits 2.0.7CC(C)[C@H]1CCCN[C@H]1C(=O)Nc2ccc(c(c2)OC)c3cnco3

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InChI

InChI 1.03InChI=1S/C19H25N3O3/c1-12(2)14-5-4-8-21-18(14)19(23)22-13-6-7-15(16(9-13)24-3)17-10-20-11-25-17/h6-7,9-12,14,18,21H,4-5,8H2,1-3H3,(H,22,23)/t14-,18-/m1/s1

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InChIKey

InChI 1.03OIIKHSCLQXVMOG-RDTXWAMCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R)-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(propan-2-yl)piperidine-2-carboxamide
OpenEye OEToolkits 2.0.7(2~{R},3~{R})-~{N}-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-propan-2-yl-piperidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-7lvi:
CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND (2R)-2-AMINO-N-[3-METHOXY-4- (1,3-OXAZOL-5-YL)PHENYL]-4-METHYLPENTANAMIDE

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