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- ChemComp-3WQ: 1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone -

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Basic information

EntryDatabase: PDB chemical components / ID: 3WQ
NameName: 1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone

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Chemical information

Composition
Formula: C20H21NO4S / Number of atoms: 47 / Formula weight: 371.45 / Formal charge: 0
Others

4rvr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3WQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RVR
History
Create componentNov 28, 2014
Initial releaseDec 10, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / GtoPharmacology / Nikkaji / PubChem / 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 12.01O=S(=O)(c3ccccc3c1cc(C(=O)C)n2c1cc(OCCC)cc2)C
CACTVS 3.385CCCOc1ccn2c(cc(c2c1)c3ccccc3[S](C)(=O)=O)C(C)=O
OpenEye OEToolkits 1.7.6CCCOc1ccn2c(c1)c(cc2C(=O)C)c3ccccc3S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385CCCOc1ccn2c(cc(c2c1)c3ccccc3[S](C)(=O)=O)C(C)=O
OpenEye OEToolkits 1.7.6CCCOc1ccn2c(c1)c(cc2C(=O)C)c3ccccc3S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C20H21NO4S/c1-4-11-25-15-9-10-21-18(14(2)22)13-17(19(21)12-15)16-7-5-6-8-20(16)26(3,23)24/h5-10,12-13H,4,11H2,1-3H3

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InChIKey

InChI 1.03KHWCPNJRJCNVRI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone
OpenEye OEToolkits 1.7.61-[1-(2-methylsulfonylphenyl)-7-propoxy-indolizin-3-yl]ethanone

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PDB entries

Showing all 2 items

PDB-4rvr:
Crystal Structure of the bromodomain of human BAZ2B in complex WITH GSK2801

PDB-7bl9:
BAZ2A bromodomain in complex with GSK2801 chemical probe

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