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BioLiP

PDB CCD ID: 580
Number of entries in BioLiP: 1
Chemical formula: C18 H16 F N3
InChI: InChI=1S/C18H16FN3/c1-12-4-2-5-15(20-12)18-17(13-7-9-14(19)10-8-13)16-6-3-11-22(16)21-18/h2,4-5,7-10H,3,6,11H2,1H3
InChIKey: NBDZLUOYAAVYHF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Fc4ccc(c1c(nn2c1CCC2)c3nc(ccc3)C)cc4
OpenEye OEToolkits 1.5.0Cc1cccc(n1)c2c(c3n(n2)CCC3)c4ccc(cc4)F
CACTVS 3.341Cc1cccc(n1)c2nn3CCCc3c2c4ccc(F)cc4
Name:3-(4-FLUOROPHENYL)-2-(6-METHYLPYRIDIN-2-YL)-5,6-DIHYDRO-4H-PYRROLO[1,2-B]PYRAZOLE
ChEMBL: CHEMBL121790
DrugBank: DB04480
ZINC: ZINC000012504364
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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