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- ChemComp-RQ3: 2-{4-[(3,5-DIMETHYLANILINO)-CARBONYL-METHYL]-PHENOXY}-2-METHYLPRO... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: RQ3
NameName: 2-{4-[(3,5-dimethylanilino)-carbonyl-methyl]-phenoxy}-2-methylpropionic acid
Commentchemotherapy*YM

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Chemical information

Composition
Formula: C20H23NO4 / Number of atoms: 48 / Formula weight: 341.401 / Formal charge: 0
Others

1g9v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RQ3 / Model coordinates PDB-ID: 1G9V
History
Create componentNov 29, 2000
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C(O)C(Oc1ccc(cc1)CC(=O)Nc2cc(cc(c2)C)C)(C)C
CACTVS 3.341Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(O)=O)cc2)c1
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1)NC(=O)Cc2ccc(cc2)OC(C)(C)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.341Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(O)=O)cc2)c1
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1)NC(=O)Cc2ccc(cc2)OC(C)(C)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)

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InChIKey

InChI 1.03BNFRJXLZYUTIII-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(4-{2-[(3,5-dimethylphenyl)amino]-2-oxoethyl}phenoxy)-2-methylpropanoic acid
OpenEye OEToolkits 1.5.02-[4-[2-[(3,5-dimethylphenyl)amino]-2-oxo-ethyl]phenoxy]-2-methyl-propanoic acid

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PDB entries

Showing all 2 items

PDB-1g9v:
HIGH RESOLUTION CRYSTAL STRUCTURE OF DEOXY HEMOGLOBIN COMPLEXED WITH A POTENT ALLOSTERIC EFFECTOR

PDB-5e29:
Crystal Structure of Deoxygenated Hemoglobin in Complex with an Allosteric Effector and Nitric Oxide

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