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- ChemComp-IMS: 2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL]-N-[(1S)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: IMS
NameName: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[(1S)-1-(hydroxymethyl)propyl]acetamide

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Chemical information

Composition
Formula: C23H25ClN2O4 / Number of atoms: 55 / Formula weight: 428.909 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: IMS
History
Create componentFeb 8, 2006
Modify descriptorJun 4, 2011
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 10.04Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(=O)NC(CC)CO
CACTVS 3.341CC[CH](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c3ccc(OC)cc13
OpenEye OEToolkits 1.5.0CCC(CO)NC(=O)Cc1c(n(c2c1cc(cc2)OC)C(=O)c3ccc(cc3)Cl)C

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SMILES CANONICAL

CACTVS 3.341CC[C@@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c3ccc(OC)cc13
OpenEye OEToolkits 1.5.0CC[C@@H](CO)NC(=O)Cc1c(n(c2c1cc(cc2)OC)C(=O)c3ccc(cc3)Cl)C

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InChI

InChI 1.03InChI=1S/C23H25ClN2O4/c1-4-17(13-27)25-22(28)12-19-14(2)26(21-10-9-18(30-3)11-20(19)21)23(29)15-5-7-16(24)8-6-15/h5-11,17,27H,4,12-13H2,1-3H3,(H,25,28)/t17-/m0/s1

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InChIKey

InChI 1.03GKJWXEORYGBJFS-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}-N-[(1S)-1-(hydroxymethyl)propyl]acetamide
OpenEye OEToolkits 1.5.02-[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]-N-[(2S)-1-hydroxybutan-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-2oyu:
Indomethacin-(S)-alpha-ethyl-ethanolamide bound to Cyclooxygenase-1

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