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BioLiP

PDB CCD ID: 9M0
Number of entries in BioLiP: 1
Chemical formula: C22 H13 F N2 O4 S
InChI: InChI=1S/C22H13FN2O4S/c23-12-2-1-3-15-17(12)20(26)18-19(22-24-6-7-30-22)25-13(21(18)29-15)8-11-4-5-14-16(9-11)28-10-27-14/h1-7,9,25H,8,10H2
InChIKey: OJEBWOWPCAFLOP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1cccc2Oc3c(Cc4ccc5OCOc5c4)[nH]c(c6sccn6)c3C(=O)c12
ACDLabs 12.01c56c(C(c1c(c(nc1c2sccn2)Cc4cc3OCOc3cc4)O5)=O)c(F)ccc6
OpenEye OEToolkits 2.0.6c1cc2c(c(c1)F)C(=O)c3c(c([nH]c3c4nccs4)Cc5ccc6c(c5)OCO6)O2
Name:3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one
ChEMBL: CHEMBL4206819
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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