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- ChemComp-BIN: 2,3-DICARBOXY-4-(2-CHLORO-PHENYL)-1-ETHYL-5-ISOPROPOXYCARBONYL-6-... -

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Basic information

EntryDatabase: PDB chemical components / ID: BIN
NameName: 2,3-dicarboxy-4-(2-chloro-phenyl)-1-ethyl-5-isopropoxycarbonyl-6-methyl-pyridinium

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Chemical information

Composition
Formula: C20H21ClNO6 / Number of atoms: 49 / Formula weight: 406.837 / Formal charge: 1
Others

3amv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BIN / Model coordinates PDB-ID: 3AMV
History
Create componentJul 8, 1999
Modify aromatic flagJun 4, 2011
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(OC(C)C)c1c(c(c([n+](c1C)CC)C(=O)O)C(=O)O)c2ccccc2Cl
CACTVS 3.341CC[n+]1c(C)c(C(=O)OC(C)C)c(c2ccccc2Cl)c(C(O)=O)c1C(O)=O
OpenEye OEToolkits 1.5.0CC[n+]1c(c(c(c(c1C(=O)O)C(=O)O)c2ccccc2Cl)C(=O)OC(C)C)C

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SMILES CANONICAL

CACTVS 3.341CC[n+]1c(C)c(C(=O)OC(C)C)c(c2ccccc2Cl)c(C(O)=O)c1C(O)=O
OpenEye OEToolkits 1.5.0CC[n+]1c(c(c(c(c1C(=O)O)C(=O)O)c2ccccc2Cl)C(=O)OC(C)C)C

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InChI

InChI 1.03InChI=1S/C20H20ClNO6/c1-5-22-11(4)14(20(27)28-10(2)3)15(12-8-6-7-9-13(12)21)16(18(23)24)17(22)19(25)26/h6-10H,5H2,1-4H3,(H-,23,24,25,26)/p+1

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InChIKey

InChI 1.03HMSIYRVIPQHZBI-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.042,3-dicarboxy-4-(2-chlorophenyl)-1-ethyl-6-methyl-5-[(1-methylethoxy)carbonyl]pyridinium
OpenEye OEToolkits 1.5.04-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-pyridin-1-ium-2,3-dicarboxylic acid

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PDB entries

Showing all 3 items

PDB-1c8l:
SYNERGISTIC INHIBITION OF GLYCOGEN PHOSPHORYLASE A BY A POTENTIAL ANTIDIABETIC DRUG AND CAFFEINE

PDB-2amv:
THE STRUCTURE OF GLYCOGEN PHOSPHORYLASE B WITH AN ALKYL-DIHYDROPYRIDINE-DICARBOXYLIC ACID

PDB-3amv:
ALLOSTERIC INHIBITION OF GLYCOGEN PHOSPHORYLASE A BY A POTENTIAL ANTIDIABETIC DRUG

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