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- ChemComp-ZI3: N-[3-(4-chlorophenyl)oxetan-3-yl]-1-propanoyl-1,2,3,4-tetrahydroq... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZI3
NameName: N-[3-(4-chlorophenyl)oxetan-3-yl]-1-propanoyl-1,2,3,4-tetrahydroquinoline-5-carboxamide

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Chemical information

Composition
Formula: C22H23ClN2O3 / Number of atoms: 51 / Formula weight: 398.883 / Formal charge: 0
Others

8t55

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZI3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8T55
History
Create componentJun 23, 2023
Initial releaseJul 5, 2023
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(NC1(COC1)c1ccc(Cl)cc1)c1cccc2N(CCCc21)C(=O)CC
CACTVS 3.385CCC(=O)N1CCCc2c1cccc2C(=O)NC3(COC3)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCc2c1cccc2C(=O)NC3(COC3)c4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CCCc2c1cccc2C(=O)NC3(COC3)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCc2c1cccc2C(=O)NC3(COC3)c4ccc(cc4)Cl

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InChI

InChI 1.06InChI=1S/C22H23ClN2O3/c1-2-20(26)25-12-4-6-17-18(5-3-7-19(17)25)21(27)24-22(13-28-14-22)15-8-10-16(23)11-9-15/h3,5,7-11H,2,4,6,12-14H2,1H3,(H,24,27)

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InChIKey

InChI 1.06KBBNTEQRMWVNFG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3-(4-chlorophenyl)oxetan-3-yl]-1-propanoyl-1,2,3,4-tetrahydroquinoline-5-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[3-(4-chlorophenyl)oxetan-3-yl]-1-propanoyl-3,4-dihydro-2~{H}-quinoline-5-carboxamide

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PDB entries

Showing all 1 items

PDB-8t55:
Co-crystal structure of the WD-repeat domain of human WDR91 in complex with MR46654

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