SEQ2FUN

BioLiP

PDB CCD ID: 16V
Number of entries in BioLiP: 2
Chemical formula: C15 H17 F N2 O3
InChI: InChI=1S/C15H17FN2O3/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKey: WBFUHHBPNXWNCC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(n[nH]1)C)CCCOc2cc(ccc2F)C(=O)O
CACTVS 3.370Cc1[nH]nc(C)c1CCCOc2cc(ccc2F)C(O)=O
ACDLabs 12.01O=C(O)c2cc(OCCCc1c(nnc1C)C)c(F)cc2
Name:3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid
ChEMBL: CHEMBL3940890
DrugBank: DB17999
ZINC: ZINC000098207925
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).