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- ChemComp-WYQ: propan-2-yl {[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: WYQ
NameName: propan-2-yl {[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonyl}carbamate

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Chemical information

Composition
Formula: C21H27N5O6S / Number of atoms: 60 / Formula weight: 477.534 / Formal charge: 0
Others

3v94

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WYQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3V94
History
Create componentJan 6, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01O=C(OC(C)C)NS(=O)(=O)c3cc(C1=Nc2c(C(=O)N1)n(nc2CCC)C)c(OCC)cc3
CACTVS 3.370CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)[S](=O)(=O)NC(=O)OC(C)C
OpenEye OEToolkits 1.7.6CCCc1c2c(n(n1)C)C(=O)NC(=N2)c3cc(ccc3OCC)S(=O)(=O)NC(=O)OC(C)C

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SMILES CANONICAL

CACTVS 3.370CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)[S](=O)(=O)NC(=O)OC(C)C
OpenEye OEToolkits 1.7.6CCCc1c2c(n(n1)C)C(=O)NC(=N2)c3cc(ccc3OCC)S(=O)(=O)NC(=O)OC(C)C

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InChI

InChI 1.03InChI=1S/C21H27N5O6S/c1-6-8-15-17-18(26(5)24-15)20(27)23-19(22-17)14-11-13(9-10-16(14)31-7-2)33(29,30)25-21(28)32-12(3)4/h9-12H,6-8H2,1-5H3,(H,25,28)(H,22,23,27)

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InChIKey

InChI 1.03RGTRFWTZGHUUBF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01propan-2-yl {[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonyl}carbamate
OpenEye OEToolkits 1.7.6propan-2-yl N-[4-ethoxy-3-(1-methyl-7-oxidanylidene-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylcarbamate

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PDB entries

Showing all 1 items

PDB-3v94:
TcrPDEC1 catalytic domain in complex with inhibitor wyq16

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