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- ChemComp-G3K: 2-{(2R)-1-[2-(4-chlorophenoxy)-2-methylpropanoyl]pyrrolidin-2-yl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: G3K
NameName: 2-{(2R)-1-[2-(4-chlorophenoxy)-2-methylpropanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid
Synonyms: SRI-29782

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Chemical information

Composition
Formula: C19H20ClN3O6 / Number of atoms: 49 / Formula weight: 421.832 / Formal charge: 0
Others

5we7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G3K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WE7
History
Create componentJul 11, 2017
Initial releaseJan 3, 2018
Modify synonymsMar 1, 2021
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 12.01C1(NC(=NC(=C1O)C(O)=O)C3CCCN3C(=O)C(C)(C)Oc2ccc(Cl)cc2)=O
CACTVS 3.385CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC[CH]2C3=NC(=C(O)C(=O)N3)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)(C(=O)N1CCCC1C2=NC(=C(C(=O)N2)O)C(=O)O)Oc3ccc(cc3)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC[C@@H]2C3=NC(=C(O)C(=O)N3)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)(C(=O)N1CCC[C@@H]1C2=NC(=C(C(=O)N2)O)C(=O)O)Oc3ccc(cc3)Cl

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InChI

InChI 1.03InChI=1S/C19H20ClN3O6/c1-19(2,29-11-7-5-10(20)6-8-11)18(28)23-9-3-4-12(23)15-21-13(17(26)27)14(24)16(25)22-15/h5-8,12,24H,3-4,9H2,1-2H3,(H,26,27)(H,21,22,25)/t12-/m1/s1

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InChIKey

InChI 1.03YQESBGYXTBAVMX-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{(2R)-1-[2-(4-chlorophenoxy)-2-methylpropanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid
OpenEye OEToolkits 2.0.62-[(2~{R})-1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]pyrrolidin-2-yl]-5-oxidanyl-6-oxidanylidene-1~{H}-pyrimidine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5we7:
Crystal structure of the influenza virus PA endonuclease in complex with an inhibitor - SRI-29782

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