SEQ2FUN

BioLiP

PDB CCD ID: LRI
Number of entries in BioLiP: 2
Chemical formula: C12 H13 Cl N4 S
InChI: InChI=1S/C12H13ClN4S/c13-10-6-11(16-12(14)15-10)17(8-3-4-8)7-9-2-1-5-18-9/h1-2,5-6,8H,3-4,7H2,(H2,14,15,16)
InChIKey: PDWZXKSZLRVSEH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c(scc1)CN(C2CC2)c3nc(nc(c3)Cl)N
OpenEye OEToolkits 2.0.4c1cc(sc1)CN(c2cc(nc(n2)N)Cl)C3CC3
CACTVS 3.385Nc1nc(Cl)cc(n1)N(Cc2sccc2)C3CC3
Name:6-chloro-N~4~-cyclopropyl-N~4~-[(thiophen-2-yl)methyl]pyrimidine-2,4-diamine
ChEMBL: CHEMBL4876469
ZINC: ZINC000048557345
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).