BioLiP

PDB

BioLiP

PDB CCD ID:

NT5

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c3cc(C)ccc3c4ncccn4
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1)C(=O)N2C[C@@H](CC[C@H]2C)COc3ccc(cn3)F)c4ncccn4
CACTVS 3.385	C[CH]1CC[CH](COc2ccc(F)cn2)CN1C(=O)c3cc(C)ccc3c4ncccn4
OpenEye OEToolkits 2.0.7	Cc1ccc(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, 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).