SEQ2FUN

BioLiP

PDB CCD ID: VQB
Number of entries in BioLiP: 1
Chemical formula: C8 H11 Cl N4
InChI: InChI=1S/C8H11ClN4/c9-7-6(10)8(12-5-11-7)13-3-1-2-4-13/h5H,1-4,10H2
InChIKey: HGBSHFZMWYKLPY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c(c(n1)Cl)N)N2CCCC2
CACTVS 3.385Nc1c(Cl)ncnc1N2CCCC2
ACDLabs 12.01Nc1c(ncnc1Cl)N1CCCC1
Name:4-chloro-6-(pyrrolidin-1-yl)pyrimidin-5-amine
ChEMBL: CHEMBL1905991
ZINC: ZINC000000802036
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).