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- ChemComp-K4I: (9~{R})-3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]e... -

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Basic information

EntryDatabase: PDB chemical components / ID: K4I
NameName: (9~{R})-3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-oxidanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

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Chemical information

Composition
Formula: C23H27FN4O3 / Number of atoms: 58 / Formula weight: 426.484 / Formal charge: 0
Others

8gsq

Type: non-polymer / PDB classification: HETAIN / Three letter code: K4I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8GSQ
History
Create componentSep 7, 2022
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / CompTox / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 3.385CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCC[CH](O)C5=N1
OpenEye OEToolkits 2.0.7CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)c4c5ccc(cc5on4)F

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SMILES CANONICAL

CACTVS 3.385CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCC[C@@H](O)C5=N1
OpenEye OEToolkits 2.0.7CC1=C(C(=O)N2CCC[C@H](C2=N1)O)CCN3CCC(CC3)c4c5ccc(cc5on4)F

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InChI

InChI 1.06InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3/t19-/m1/s1

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InChIKey

InChI 1.06PMXMIIMHBWHSKN-LJQANCHMSA-N

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PDB entries

Showing all 1 items

PDB-8gsq:
Structure based studies reveal an atypical antipsychotic drug candidate - Paliperidone as a potent hSOD1 modulator with implications in ALS treatment.

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