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BioLiP

PDB CCD ID: UF8
Number of entries in BioLiP: 2
Chemical formula: C21 H17 N O3 S2
InChI: InChI=1S/C21H17NO3S2/c23-14-12-16(25-20(13-14)22-8-10-24-11-9-22)15-4-3-7-19-21(15)27-18-6-2-1-5-17(18)26-19/h1-7,12-13H,8-11H2
InChIKey: XRKYMMUGXMWDAO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)Sc3cccc(c3S2)C4=CC(=O)C=C(O4)N5CCOCC5
CACTVS 3.385O=C1C=C(OC(=C1)c2cccc3Sc4ccccc4Sc23)N5CCOCC5
Name:2-morpholin-4-yl-6-thianthren-1-yl-pyran-4-one;
2-morpholino-6-(thianthren-1-yl)-4H-pyran-4-one
ChEMBL: CHEMBL222102
ZINC: ZINC000003817388
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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