SEQ2FUN

BioLiP

PDB CCD ID: IQW
Number of entries in BioLiP: 4
Chemical formula: C13 H13 N5
InChI: InChI=1S/C13H13N5/c1-7-2-4-8(5-3-7)9-6-16-12-10(9)11(14)17-13(15)18-12/h2-6H,1H3,(H5,14,15,16,17,18)
InChIKey: OKAZKDKAGZDUKA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)c2c[nH]c3nc(N)nc(N)c23
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)c2c[nH]c3c2c(nc(n3)N)N
ACDLabs 12.01n1c(c2c(nc1N)ncc2c3ccc(cc3)C)N
Name:5-(p-tolyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
ChEMBL: CHEMBL3318801
ZINC: ZINC000222800303
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).