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BioLiP

PDB CCD ID: QEC
Number of entries in BioLiP: 4
Chemical formula: C22 H31 N7 O
InChI: InChI=1S/C22H31N7O/c1-3-4-10-24-21-20-18(26-22(23)27-21)14-29(28-20)13-16-9-8-15(11-19(16)30-2)12-25-17-6-5-7-17/h8-9,11,14,17,25H,3-7,10,12-13H2,1-2H3,(H3,23,24,26,27)
InChIKey: CGDCRWDAYYPCJB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCNc1nc(N)nc2cn(Cc3ccc(CNC4CCC4)cc3OC)nc12
ACDLabs 12.01COc1cc(CNC2CCC2)ccc1Cn1cc2nc(N)nc(NCCCC)c2n1
OpenEye OEToolkits 2.0.7CCCCNc1c2c(cn(n2)Cc3ccc(cc3OC)CNC4CCC4)nc(n1)N
Name:N~7~-butyl-2-({4-[(cyclobutylamino)methyl]-2-methoxyphenyl}methyl)-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
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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