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BioLiP

PDB CCD ID: 3WQ
Number of entries in BioLiP: 2
Chemical formula: C20 H21 N O4 S
InChI: InChI=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
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCOc1ccn2c(c1)c(cc2C(=O)C)c3ccccc3S(=O)(=O)C
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
Name:1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone
ChEMBL: CHEMBL3739699
ZINC: ZINC000095930485
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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