SEQ2FUN

BioLiP

PDB CCD ID: A1B92
Number of entries in BioLiP: 12
Chemical formula: C18 H24 F2 N6 O
InChI: InChI=1S/C18H24F2N6O/c1-13-4-7-26(24-13)17-22-15(21-14-2-5-18(19,20)6-3-14)12-16(23-17)25-8-10-27-11-9-25/h4,7,12,14H,2-3,5-6,8-11H2,1H3,(H,21,22,23)
InChIKey: OVLIDRAJVMUEMC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1ccn(n1)c2nc(cc(n2)N3CCOCC3)NC4CCC(CC4)(F)F
CACTVS 3.385Cc1ccn(n1)c2nc(NC3CCC(F)(F)CC3)cc(n2)N4CCOCC4
ACDLabs 14.52FC1(F)CCC(CC1)Nc1cc(nc(n1)n1ccc(C)n1)N1CCOCC1
Name:Rimtuzalcap;
N-(4,4-difluorocyclohexyl)-2-(3-methyl-1H-pyrazol-1-yl)-6-(morpholin-4-yl)pyrimidin-4-amine
ChEMBL: CHEMBL4650330
DrugBank: DB16733
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).