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- ChemComp-QQ3: (3R)-3-(4-METHYL-1,3-DIOXO-1,3-DIHYDRO-2H-PYRROLO[3,4-C]QUINOLIN-... -

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Basic information

EntryDatabase: PDB chemical components / ID: QQ3
NameName: (3R)-3-(4-methyl-1,3-dioxo-1,3-dihydro-2H-pyrrolo[3,4-C]quinolin-2-yl)hexanoic acid

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Chemical information

Composition
Formula: C18H18N2O4 / Number of atoms: 42 / Formula weight: 326.347 / Formal charge: 0
Others

2wrm

Type: non-polymer / PDB classification: HETAIN / Three letter code: QQ3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WRM
History
Create componentSep 1, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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)CC(N3C(=O)c2c(nc1ccccc1c2C3=O)C)CCC
CACTVS 3.352CCC[CH](CC(O)=O)N1C(=O)c2c(C)nc3ccccc3c2C1=O
OpenEye OEToolkits 1.6.1CCCC(CC(=O)O)N1C(=O)c2c(nc3ccccc3c2C1=O)C

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SMILES CANONICAL

CACTVS 3.352CCC[C@H](CC(O)=O)N1C(=O)c2c(C)nc3ccccc3c2C1=O
OpenEye OEToolkits 1.6.1CCC[C@H](CC(=O)O)N1C(=O)c2c(nc3ccccc3c2C1=O)C

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InChI

InChI 1.03InChI=1S/C18H18N2O4/c1-3-6-11(9-14(21)22)20-17(23)15-10(2)19-13-8-5-4-7-12(13)16(15)18(20)24/h4-5,7-8,11H,3,6,9H2,1-2H3,(H,21,22)/t11-/m1/s1

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InChIKey

InChI 1.03AZYBNXOGXCANBA-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R)-3-(4-methyl-1,3-dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]quinolin-2-yl)hexanoic acid
OpenEye OEToolkits 1.6.1(3R)-3-(4-methyl-1,3-dioxo-pyrrolo[3,4-c]quinolin-2-yl)hexanoic acid

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PDB entries

Showing all 1 items

PDB-2wrm:
Identification of Novel Allosteric Inhibitors of Hepatitis C Virus NS5B Polymerase Thumb Domain (Site II) by Structure-Based Design

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