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BioLiP

PDB CCD ID: D7U
Number of entries in BioLiP: 1
Chemical formula: C21 H17 F2 N3 O4 S
InChI: InChI=1S/C21H17F2N3O4S/c1-12-7-17(26-6-5-24-20(27)19(12)26)15-8-13(11-31(2,28)29)10-25-21(15)30-18-4-3-14(22)9-16(18)23/h3-10H,11H2,1-2H3,(H,24,27)
InChIKey: IBSPXLZTKJQZHV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(n2c1C(=O)NC=C2)c3cc(cnc3Oc4ccc(cc4F)F)CS(=O)(=O)C
CACTVS 3.385Cc1cc(n2C=CNC(=O)c12)c3cc(C[S](C)(=O)=O)cnc3Oc4ccc(F)cc4F
Name:6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
ChEMBL: CHEMBL4543167
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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