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BioLiP

PDB CCD ID: 3M3
Number of entries in BioLiP: 2
Chemical formula: C14 H17 F N2 O
InChI: InChI=1S/C14H17FN2O/c1-10-12(11(2)17-16-10)6-5-9-18-14-8-4-3-7-13(14)15/h3-4,7-8H,5-6,9H2,1-2H3,(H,16,17)
InChIKey: SIXWAFDHGGAHMK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc2ccccc2OCCCc1c(nnc1C)C
OpenEye OEToolkits 1.7.0Cc1c(c(n[nH]1)C)CCCOc2ccccc2F
CACTVS 3.370Cc1[nH]nc(C)c1CCCOc2ccccc2F
Name:4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole
ChEMBL: CHEMBL3695460
ZINC: ZINC000002494502
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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