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- ChemComp-1OE: 2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]e... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1OE
NameName: 2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]ethanoic acid

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Chemical information

Composition
Formula: C20H14ClN3O3S / Number of atoms: 42 / Formula weight: 411.861 / Formal charge: 0
Others

7f8u

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1OE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7F8U
History
Create componentJul 6, 2021
Initial releaseOct 13, 2021
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

CACTVS 3.385OC(=O)Cn1c2ccccc2cc1C(=O)Nc3scc(n3)c4ccccc4Cl
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(n2CC(=O)O)C(=O)Nc3nc(cs3)c4ccccc4Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)Cn1c2ccccc2cc1C(=O)Nc3scc(n3)c4ccccc4Cl
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(n2CC(=O)O)C(=O)Nc3nc(cs3)c4ccccc4Cl

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InChI

InChI 1.03InChI=1S/C20H14ClN3O3S/c21-14-7-3-2-6-13(14)15-11-28-20(22-15)23-19(27)17-9-12-5-1-4-8-16(12)24(17)10-18(25)26/h1-9,11H,10H2,(H,25,26)(H,22,23,27)

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InChIKey

InChI 1.03ILNRQFBVVQUOLP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7f8u:
Crystal structure of the cholecystokinin receptor CCKAR in complex with lintitript

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