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- ChemComp-RAC: 4-(2-DIMETHYLCARBAMOYL-PHENYLCARBAMOYLOXYMETHYL)-BENZOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: RAC
NameName: 4-(2-dimethylcarbamoyl-phenylcarbamoyloxymethyl)-benzoic acid

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Chemical information

Composition
Formula: C18H18N2O5 / Number of atoms: 43 / Formula weight: 342.346 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: RAC
History
Create componentNov 18, 2002
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 10.04O=C(N(C)C)c1ccccc1NC(=O)OCc2ccc(cc2)C(=O)O
CACTVS 3.341CN(C)C(=O)c1ccccc1NC(=O)OCc2ccc(cc2)C(O)=O
OpenEye OEToolkits 1.5.0CN(C)C(=O)c1ccccc1NC(=O)OCc2ccc(cc2)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CN(C)C(=O)c1ccccc1NC(=O)OCc2ccc(cc2)C(O)=O
OpenEye OEToolkits 1.5.0CN(C)C(=O)c1ccccc1NC(=O)OCc2ccc(cc2)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H18N2O5/c1-20(2)16(21)14-5-3-4-6-15(14)19-18(24)25-11-12-7-9-13(10-8-12)17(22)23/h3-10H,11H2,1-2H3,(H,19,24)(H,22,23)

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InChIKey

InChI 1.03WBKIRHATIRDZAH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[({[2-(dimethylcarbamoyl)phenyl]carbamoyl}oxy)methyl]benzoic acid
OpenEye OEToolkits 1.5.04-[[2-(dimethylcarbamoyl)phenyl]carbamoyloxymethyl]benzoic acid

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PDB entries

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PDB-1mex:
Antibody Catalysis of a Bimolecular Cycloaddition Reaction

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