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BioLiP

PDB CCD ID: 6BB
Number of entries in BioLiP: 1
Chemical formula: C20 H21 F N4 O
InChI: InChI=1S/C20H21FN4O/c21-18-3-1-2-4-19(18)25-13-16(11-24-25)17-7-10-23-12-20(17)26-14-15-5-8-22-9-6-15/h1-4,7,10-13,15,22H,5-6,8-9,14H2
InChIKey: GZSRUYQFWHDLJI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(c(c1)n2cc(cn2)c3ccncc3OCC4CCNCC4)F
CACTVS 3.385Fc1ccccc1n2cc(cn2)c3ccncc3OCC4CCNCC4
ACDLabs 12.01c3(c1ccncc1OCC2CCNCC2)cnn(c3)c4c(F)cccc4
Name:4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-[(piperidin-4-yl)methoxy]pyridine
ChEMBL: CHEMBL3822876
ZINC: ZINC000584904708
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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