SEQ2FUN

BioLiP

PDB CCD ID: RE4
Number of entries in BioLiP: 11
Chemical formula: C11 H13 N5
InChI: InChI=1S/C11H13N5/c1-8-5-10(16-11(12)15-8)14-7-9-3-2-4-13-6-9/h2-6H,7H2,1H3,(H3,12,14,15,16)
InChIKey: DSSCXCDTPABWJX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(NCc2cccnc2)nc(N)n1
ACDLabs 12.01c2(nc(NCc1cccnc1)cc(n2)C)N
OpenEye OEToolkits 2.0.6Cc1cc(nc(n1)N)NCc2cccnc2
Name:6-methyl-N~4~-[(pyridin-3-yl)methyl]pyrimidine-2,4-diamine
ChEMBL: CHEMBL1460702
ZINC: ZINC000000073355
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).