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- ChemComp-KKF: 8-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)me... -

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Basic information

EntryDatabase: PDB chemical components / ID: KKF
NameName: 8-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

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Chemical information

Composition
Formula: C23H21Cl3N2O3 / Number of atoms: 52 / Formula weight: 479.783 / Formal charge: 0
Others

7tuy

Type: non-polymer / PDB classification: HETAIN / Three letter code: KKF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TUY
History
Create componentFeb 4, 2022
Initial releaseApr 13, 2022
External linksUniChem / ChemSpider / PubChem / 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

ACDLabs 12.01Clc1ccc(cc1)/C=C/C(=O)N1CCC2(CC1)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)O2
CACTVS 3.385Clc1ccc(cc1)C=CC(=O)N2CCC3(CC2)CN(Cc4ccc(Cl)c(Cl)c4)C(=O)O3
OpenEye OEToolkits 2.0.7c1cc(ccc1C=CC(=O)N2CCC3(CC2)CN(C(=O)O3)Cc4ccc(c(c4)Cl)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(cc1)\C=C\C(=O)N2CCC3(CC2)CN(Cc4ccc(Cl)c(Cl)c4)C(=O)O3
OpenEye OEToolkits 2.0.7c1cc(ccc1/C=C/C(=O)N2CCC3(CC2)CN(C(=O)O3)Cc4ccc(c(c4)Cl)Cl)Cl

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InChI

InChI 1.03InChI=1S/C23H21Cl3N2O3/c24-18-5-1-16(2-6-18)4-8-21(29)27-11-9-23(10-12-27)15-28(22(30)31-23)14-17-3-7-19(25)20(26)13-17/h1-8,13H,9-12,14-15H2/b8-4+

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InChIKey

InChI 1.03RDDLWMWIRXGSJM-XBXARRHUSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
OpenEye OEToolkits 2.0.78-[(~{E})-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

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PDB entries

Showing all 1 items

PDB-7tuy:
Cryo-EM structure of GSK682753A-bound EBI2/GPR183

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