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BioLiP

PDB CCD ID: X4Q
Number of entries in BioLiP: 1
Chemical formula: C20 H26 N6
InChI: InChI=1S/C20H26N6/c1-14(2)17-13-23-26-19(22-11-15-6-4-3-5-7-15)10-18(25-20(17)26)24-16-8-9-21-12-16/h3-7,10,13-14,16,21-22H,8-9,11-12H2,1-2H3,(H,24,25)/t16-/m0/s1
InChIKey: KWDFGHBUDHESAI-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]4CCNC4)nc12
CACTVS 3.385CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CCNC4)nc12
OpenEye OEToolkits 2.0.7CC(C)c1cnn2c1nc(cc2NCc3ccccc3)N[C@H]4CCNC4
OpenEye OEToolkits 2.0.7CC(C)c1cnn2c1nc(cc2NCc3ccccc3)NC4CCNC4
Name:N7-(phenylmethyl)-3-propan-2-yl-N5-[(3S)-pyrrolidin-3-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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