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- ChemComp-19T: (4-{[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: 19T
NameName: (4-{[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino}phenyl)acetic acid

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Chemical information

Composition
Formula: C19H18ClN3O2S / Number of atoms: 44 / Formula weight: 387.883 / Formal charge: 0
Others

4hui
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 19T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HUI
History
Create componentNov 12, 2012
Initial releaseJan 1, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01Clc3sc(c2nc(Nc1ccc(cc1)CC(=O)O)c(c(n2)C)CC)cc3
CACTVS 3.370CCc1c(C)nc(nc1Nc2ccc(CC(O)=O)cc2)c3sc(Cl)cc3
OpenEye OEToolkits 1.7.6CCc1c(nc(nc1Nc2ccc(cc2)CC(=O)O)c3ccc(s3)Cl)C

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SMILES CANONICAL

CACTVS 3.370CCc1c(C)nc(nc1Nc2ccc(CC(O)=O)cc2)c3sc(Cl)cc3
OpenEye OEToolkits 1.7.6CCc1c(nc(nc1Nc2ccc(cc2)CC(=O)O)c3ccc(s3)Cl)C

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InChI

InChI 1.03InChI=1S/C19H18ClN3O2S/c1-3-14-11(2)21-19(15-8-9-16(20)26-15)23-18(14)22-13-6-4-12(5-7-13)10-17(24)25/h4-9H,3,10H2,1-2H3,(H,24,25)(H,21,22,23)

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InChIKey

InChI 1.03FDVSPBLZPJMXFV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4-{[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino}phenyl)acetic acid
OpenEye OEToolkits 1.7.62-[4-[[2-(5-chloranylthiophen-2-yl)-5-ethyl-6-methyl-pyrimidin-4-yl]amino]phenyl]ethanoic acid

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PDB entries

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PDB-4myq:
Selective Inhibition of the Catalytic Domain Of Human Phosphodiesterase 4B With A-33

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