SEQ2FUN

BioLiP

PDB CCD ID: XNN
Number of entries in BioLiP: 2
Chemical formula: C22 H26 N8 S
InChI: InChI=1S/C22H26N8S/c1-31-16-5-3-2-4-15(16)27-20-17-18(19(26-13-25-17)24-8-14-6-7-14)28-21(29-20)30-11-22(12-30)9-23-10-22/h2-5,13-14,23H,6-12H2,1H3,(H,24,25,26)(H,27,28,29)
InChIKey: HWRXWXISYHCNJM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CSc1ccccc1Nc2c3c(c(ncn3)NCC4CC4)nc(n2)N5CC6(C5)CNC6
ACDLabs 12.01n2c(nc1c(ncnc1c2Nc3ccccc3SC)NCC4CC4)N6CC5(CNC5)C6
CACTVS 3.370CSc1ccccc1Nc2nc(nc3c(NCC4CC4)ncnc23)N5CC6(CNC6)C5
Name:N~8~-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]hept-2-yl)-N~4~-[2-(methylsulfanyl)phenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine
ChEMBL: CHEMBL2017253
ZINC: ZINC000084596502
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).