SEQ2FUN

BioLiP

PDB CCD ID: KP2
Number of entries in BioLiP: 4
Chemical formula: C12 H11 N5
InChI: InChI=1S/C12H11N5/c13-10-9-8(7-4-2-1-3-5-7)6-15-11(9)17-12(14)16-10/h1-6H,(H5,13,14,15,16,17)
InChIKey: LEOTWBKRAWDNPV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nc(N)c2c([nH]cc2c3ccccc3)n1
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2c[nH]c3c2c(nc(n3)N)N
ACDLabs 12.01n1c(c2c(nc1N)ncc2c3ccccc3)N
Name:5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
ChEMBL: CHEMBL3318803
ZINC: ZINC000038997834
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).