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BioLiP

PDB CCD ID: XXQ
Number of entries in BioLiP: 3
Chemical formula: C17 H10 F3 N5 O3 S
InChI: InChI=1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27)
InChIKey: YRGPAXAVTDMKDK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(F)(F)F)nc(s2)CN3C(=O)c4c(nccn4)C(=N3)CC(=O)O
ACDLabs 12.01O=C(O)CC1=NN(Cc2nc3cc(ccc3s2)C(F)(F)F)C(=O)c2nccnc21
CACTVS 3.385OC(=O)CC1=NN(Cc2sc3ccc(cc3n2)C(F)(F)F)C(=O)c4nccnc14
Name:(8-oxo-7-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl)acetic acid
ChEMBL: CHEMBL4297455
DrugBank: DB15121
ZINC: ZINC000113653985
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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