SEQ2FUN

BioLiP

PDB CCD ID: JE1
Number of entries in BioLiP: 2
Chemical formula: C17 H20 F3 N5 O S
InChI: InChI=1S/C17H20F3N5OS/c1-16(10-21)4-7-25(8-5-16)15-23-9-12(14(26)24-15)27-11-3-2-6-22-13(11)17(18,19)20/h2-3,6,9H,4-5,7-8,10,21H2,1H3,(H,23,24,26)
InChIKey: OWJVXNYVTUXGIY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C2(C(Sc1c(C(F)(F)F)nccc1)=CN=C(N2)N3CCC(CN)(C)CC3)=O
CACTVS 3.385CC1(CN)CCN(CC1)C2=NC=C(Sc3cccnc3C(F)(F)F)C(=O)N2
OpenEye OEToolkits 2.0.6CC1(CCN(CC1)C2=NC=C(C(=O)N2)Sc3cccnc3C(F)(F)F)CN
Name:2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-{[2-(trifluoromethyl)pyridin-3-yl]sulfanyl}pyrimidin-4(3H)-one
ChEMBL: CHEMBL4523033
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).