SEQ2FUN

BioLiP

PDB CCD ID: 2UG
Number of entries in BioLiP: 1
Chemical formula: C17 H17 N7
InChI: InChI=1S/C17H17N7/c18-16-21-10-13(15(23-16)9-11-1-2-11)14-5-8-20-17(24-14)22-12-3-6-19-7-4-12/h3-8,10-11H,1-2,9H2,(H2,18,21,23)(H,19,20,22,24)
InChIKey: XXSDLQLNIVFIJI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1c(ccnc1Nc2ccncc2)c3cnc(nc3CC4CC4)N
CACTVS 3.385Nc1ncc(c(CC2CC2)n1)c3ccnc(Nc4ccncc4)n3
OpenEye OEToolkits 1.9.2c1cnccc1Nc2nccc(n2)c3cnc(nc3CC4CC4)N
Name:4'-(cyclopropylmethyl)-N~2~-(pyridin-4-yl)-4,5'-bipyrimidine-2,2'-diamine
ChEMBL: CHEMBL3781415
ZINC: ZINC000203692125
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).