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- ChemComp-2B7: 1-[4-(3-methylbutyl)-5-oxo-6-(pyridin-3-yl)-4,5-dihydro[1,3]thiaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2B7
NameName: 1-[4-(3-methylbutyl)-5-oxo-6-(pyridin-3-yl)-4,5-dihydro[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-en-1-ylurea

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Chemical information

Composition
Formula: C20H23N5O2S / Number of atoms: 51 / Formula weight: 397.494 / Formal charge: 0
Others

4mot

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2B7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MOT
History
Create componentSep 18, 2013
Initial releaseNov 20, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01O=C1C(=Cc2nc(sc2N1CCC(C)C)NC(=O)NC/C=C)c3cccnc3
CACTVS 3.385CC(C)CCN1C(=O)C(=Cc2nc(NC(=O)NCC=C)sc12)c3cccnc3
OpenEye OEToolkits 1.7.6CC(C)CCN1c2c(nc(s2)NC(=O)NCC=C)C=C(C1=O)c3cccnc3

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SMILES CANONICAL

CACTVS 3.385CC(C)CCN1C(=O)C(=Cc2nc(NC(=O)NCC=C)sc12)c3cccnc3
OpenEye OEToolkits 1.7.6CC(C)CCN1c2c(nc(s2)NC(=O)NCC=C)C=C(C1=O)c3cccnc3

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InChI

InChI 1.03InChI=1S/C20H23N5O2S/c1-4-8-22-19(27)24-20-23-16-11-15(14-6-5-9-21-12-14)17(26)25(18(16)28-20)10-7-13(2)3/h4-6,9,11-13H,1,7-8,10H2,2-3H3,(H2,22,23,24,27)

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InChIKey

InChI 1.03HDSYKPYXRVXIRI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[4-(3-methylbutyl)-5-oxo-6-(pyridin-3-yl)-4,5-dihydro[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-en-1-ylurea
OpenEye OEToolkits 1.7.61-[4-(3-methylbutyl)-5-oxidanylidene-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enyl-urea

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PDB entries

Showing all 1 items

PDB-4mot:
Structure of Streptococcus pneumonia pare in complex with AZ13072886

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