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- ChemComp-OW6: 6-[(E)-2-(4-chlorophenyl)ethenyl]-2-{[(2R)-3-(4-hydroxyphenyl)-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: OW6
NameName: 6-[(E)-2-(4-chlorophenyl)ethenyl]-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid

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Chemical information

Composition
Formula: C29H23ClN2O6 / Number of atoms: 61 / Formula weight: 530.956 / Formal charge: 0
Others

8cur

Type: non-polymer / PDB classification: HETAIN / Three letter code: OW6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CUR
History
Create componentMay 18, 2022
Initial releaseApr 5, 2023
External linksUniChem / ChemSpider / 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(OC)C(Cc1ccc(O)cc1)NC(=O)c1cc(c2cc(ccc2n1)/C=C/c1ccc(Cl)cc1)C(=O)O
CACTVS 3.385COC(=O)[CH](Cc1ccc(O)cc1)NC(=O)c2cc(C(O)=O)c3cc(C=Cc4ccc(Cl)cc4)ccc3n2
OpenEye OEToolkits 2.0.7COC(=O)C(Cc1ccc(cc1)O)NC(=O)c2cc(c3cc(ccc3n2)C=Cc4ccc(cc4)Cl)C(=O)O

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SMILES CANONICAL

CACTVS 3.385COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c2cc(C(O)=O)c3cc(\C=C\c4ccc(Cl)cc4)ccc3n2
OpenEye OEToolkits 2.0.7COC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)c2cc(c3cc(ccc3n2)/C=C/c4ccc(cc4)Cl)C(=O)O

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InChI

InChI 1.03InChI=1S/C29H23ClN2O6/c1-38-29(37)26(15-19-6-11-21(33)12-7-19)32-27(34)25-16-23(28(35)36)22-14-18(8-13-24(22)31-25)3-2-17-4-9-20(30)10-5-17/h2-14,16,26,33H,15H2,1H3,(H,32,34)(H,35,36)/b3-2+/t26-/m1/s1

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InChIKey

InChI 1.03CRHBWGFUPXDNDU-DXPVHIICSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(E)-2-(4-chlorophenyl)ethenyl]-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid
OpenEye OEToolkits 2.0.76-[(~{E})-2-(4-chlorophenyl)ethenyl]-2-[[(2~{R})-3-(4-hydroxyphenyl)-1-methoxy-1-oxidanylidene-propan-2-yl]carbamoyl]quinoline-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-8cur:
Crystal structure of Cdk2 in complex with Cyclin A inhibitor 6-[(E)-2-(4-chlorophenyl)ethenyl]-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid

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