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BioLiP

PDB CCD ID: X4F
Number of entries in BioLiP: 1
Chemical formula: C20 H26 N6 O
InChI: InChI=1S/C20H26N6O/c1-13(2)15-10-23-26-19(22-9-14-6-4-3-5-7-14)8-18(25-20(15)26)24-16-11-21-12-17(16)27/h3-8,10,13,16-17,21-22,27H,9,11-12H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
InChIKey: SMVTWEKPNPYGQX-DLBZAZTESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)c1cnn2c1nc(cc2NCc3ccccc3)N[C@H]4CNC[C@H]4O
CACTVS 3.385CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CNC[CH]4O)nc12
CACTVS 3.385CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]4CNC[C@H]4O)nc12
OpenEye OEToolkits 2.0.7CC(C)c1cnn2c1nc(cc2NCc3ccccc3)NC4CNCC4O
Name:(3R,4S)-4-[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol
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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