SEQ2FUN

BioLiP

PDB CCD ID: 1N6
Number of entries in BioLiP: 1
Chemical formula: C20 H21 F3 N6 O
InChI: InChI=1S/C20H21F3N6O/c21-20(22,23)11-2-1-3-14(10-11)26-17-16-15(8-9-25-18(16)30)28-19(29-17)27-13-6-4-12(24)5-7-13/h1-3,8-10,12-13H,4-7,24H2,(H,25,30)(H2,26,27,28,29)/t12-,13-
InChIKey: VWACYUAZKMPNOH-JOCQHMNTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Nc2c3c(nc(n2)NC4CCC(CC4)N)C=CNC3=O)C(F)(F)F
CACTVS 3.370N[CH]1CC[CH](CC1)Nc2nc(Nc3cccc(c3)C(F)(F)F)c4C(=O)NC=Cc4n2
ACDLabs 12.01FC(F)(F)c1cc(ccc1)Nc3nc(nc2C=CNC(=O)c23)NC4CCC(N)CC4
CACTVS 3.370N[C@H]1CC[C@@H](CC1)Nc2nc(Nc3cccc(c3)C(F)(F)F)c4C(=O)NC=Cc4n2
Name:2-[(trans-4-aminocyclohexyl)amino]-4-{[3-(trifluoromethyl)phenyl]amino}pyrido[4,3-d]pyrimidin-5(6H)-one
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).