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BioLiP

PDB CCD ID: XNB
Number of entries in BioLiP: 2
Chemical formula: C21 H26 N8 S
InChI: InChI=1S/C21H26N8S/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28)
InChIKey: HFLMLZKGLUEWBU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CSc1ccccc1Nc2nc(nc3c(NCC4CC4)ncnc23)N5CCNCC5
ACDLabs 12.01n3c(Nc1ccccc1SC)c5ncnc(NCC2CC2)c5nc3N4CCNCC4
OpenEye OEToolkits 1.7.0CSc1ccccc1Nc2c3c(c(ncn3)NCC4CC4)nc(n2)N5CCNCC5
Name:N~8~-(cyclopropylmethyl)-N~4~-[2-(methylsulfanyl)phenyl]-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine
ChEMBL: CHEMBL2017214
ZINC: ZINC000072316202
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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