SEQ2FUN

BioLiP

PDB CCD ID: K4U
Number of entries in BioLiP: 4
Chemical formula: C21 H24 N8 O S
InChI: InChI=1S/C21H24N8OS/c30-20(28-21-26-16(12-31-21)11-29-6-2-1-3-7-29)18-19(25-15-8-22-13-23-9-15)24-10-17(27-18)14-4-5-14/h8-10,12-14H,1-7,11H2,(H,24,25)(H,26,28,30)
InChIKey: BRLFKTQYEQTFIT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1c(cncn1)Nc2c(nc(cn2)C3CC3)C(=O)Nc4nc(cs4)CN5CCCCC5
CACTVS 3.385O=C(Nc1scc(CN2CCCCC2)n1)c3nc(cnc3Nc4cncnc4)C5CC5
ACDLabs 14.52O=C(Nc1nc(CN2CCCCC2)cs1)c1nc(cnc1Nc1cncnc1)C1CC1
Name:6-cyclopropyl-N-{4-[(piperidin-1-yl)methyl]-1,3-thiazol-2-yl}-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide
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).