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BioLiP

PDB CCD ID: NT5
Number of entries in BioLiP: 2
Chemical formula: C24 H25 F N4 O2
InChI: InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
InChIKey: NPFDWHQSDBWQLH-QZTJIDSGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c3cc(C)ccc3c4ncccn4
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)C(=O)N2C[C@@H](CC[C@H]2C)COc3ccc(cn3)F)c4ncccn4
CACTVS 3.385C[CH]1CC[CH](COc2ccc(F)cn2)CN1C(=O)c3cc(C)ccc3c4ncccn4
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)C(=O)N2CC(CCC2C)COc3ccc(cn3)F)c4ncccn4
Name:[(2~{R},5~{R})-5-[(5-fluoranylpyridin-2-yl)oxymethyl]-2-methyl-piperidin-1-yl]-(5-methyl-2-pyrimidin-2-yl-phenyl)methanone
ChEMBL: CHEMBL2107822
DrugBank: DB12158
ZINC: ZINC000043201232
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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