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BioLiP

PDB CCD ID: JAC
Number of entries in BioLiP: 3
Chemical formula: C18 H18 F3 N3 O2
InChI: InChI=1S/C18H18F3N3O2/c19-18(20,21)17-14-11-26-9-7-15(14)24(22-17)13-5-3-12(4-6-13)10-23-8-1-2-16(23)25/h3-6H,1-2,7-11H2
InChIKey: URIDIEFPWLZYEF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1N(CCC1)Cc4ccc(n2nc(c3c2CCOC3)C(F)(F)F)cc4
OpenEye OEToolkits 1.6.1c1cc(ccc1CN2CCCC2=O)n3c4c(c(n3)C(F)(F)F)COCC4
CACTVS 3.352FC(F)(F)c1nn(c2CCOCc12)c3ccc(CN4CCCC4=O)cc3
Name:1-({4-[3-(TRIFLUOROMETHYL)-6,7-DIHYDROPYRANO[4,3-C]PYRAZOL-1(4H)-YL]PHENYL}METHYL)-2-PYRROLIDINONE
ChEMBL: CHEMBL1649681
ZINC: ZINC000066113012
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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