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BioLiP

PDB CCD ID: X2Z
Number of entries in BioLiP: 1
Chemical formula: C21 H28 N6
InChI: InChI=1S/C21H28N6/c1-15(2)18-14-24-27-20(23-12-16-7-4-3-5-8-16)11-19(26-21(18)27)25-17-9-6-10-22-13-17/h3-5,7-8,11,14-15,17,22-23H,6,9-10,12-13H2,1-2H3,(H,25,26)/t17-/m0/s1
InChIKey: HVPAERPIODSNPK-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)c1cnn2c1nc(cc2NCc3ccccc3)NC4CCCNC4
CACTVS 3.385CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CCCNC4)nc12
CACTVS 3.385CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]4CCCNC4)nc12
OpenEye OEToolkits 2.0.7CC(C)c1cnn2c1nc(cc2NCc3ccccc3)N[C@H]4CCCNC4
Name:~{N}7-(phenylmethyl)-~{N}5-[(3~{S})-piperidin-3-yl]-3-propan-2-yl-pyrazolo[1,5-a]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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