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BioLiP Library

PDB CCD ID: 8IU
Number of entries in BioLiP: 2
Chemical formula: C18 H21 N5
InChI: InChI=1S/C18H21N5/c1-21(2)15-9-11-22(13-15)18-12-16(14-6-4-3-5-7-14)20-17-8-10-19-23(17)18/h3-8,10,12,15H,9,11,13H2,1-2H3/t15-/m1/s1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)[C@@H]1CCN(C1)c2cc(nc3n2ncc3)c4ccccc4
CACTVS 3.385CN(C)[CH]1CCN(C1)c2cc(nc3ccnn23)c4ccccc4
ACDLabs 12.01CN(C)C1CCN(C1)c1cc(nc2ccnn12)c1ccccc1
OpenEye OEToolkits 2.0.7CN(C)C1CCN(C1)c2cc(nc3n2ncc3)c4ccccc4
CACTVS 3.385CN(C)[C@@H]1CCN(C1)c2cc(nc3ccnn23)c4ccccc4
Name:(3R)-N,N-dimethyl-1-[(8S)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-amine
ChEMBL: CHEMBL4520293
ZINC: ZINC000072453573
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)(download the PDF file).
  • 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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