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- ChemComp-AWA: (6~{R})-6-(4-methoxyphenyl)-2-oxidanylidene-5,6-dihydro-1~{H}-pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: AWA
NameName: (6~{R})-6-(4-methoxyphenyl)-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-4-carboxylic acid

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Chemical information

Composition
Formula: C12H12N2O4 / Number of atoms: 30 / Formula weight: 248.235 / Formal charge: 0
Others

5q1l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AWA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Q1L
History
Create componentJul 28, 2017
Initial releaseAug 8, 2018
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

CACTVS 3.385COc1ccc(cc1)[CH]2CC(=NC(=O)N2)C(O)=O
OpenEye OEToolkits 2.0.6COc1ccc(cc1)C2CC(=NC(=O)N2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)[C@H]2CC(=NC(=O)N2)C(O)=O
OpenEye OEToolkits 2.0.6COc1ccc(cc1)[C@H]2CC(=NC(=O)N2)C(=O)O

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InChI

InChI 1.03InChI=1S/C12H12N2O4/c1-18-8-4-2-7(3-5-8)9-6-10(11(15)16)14-12(17)13-9/h2-5,9H,6H2,1H3,(H,13,17)(H,15,16)/t9-/m1/s1

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InChIKey

InChI 1.03MTFBEIOPWWFNND-SECBINFHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(6~{R})-6-(4-methoxyphenyl)-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5q1l:
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A in complex with FMOPL000073a

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