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BioLiP

PDB CCD ID: LS7
Number of entries in BioLiP: 4
Chemical formula: C21 H23 N5 O3
InChI: InChI=1S/C21H23N5O3/c1-21(2)12-14-10-16(17(11-18(14)29-21)25-6-8-28-9-7-25)24-20(27)15-13-23-26-5-3-4-22-19(15)26/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,24,27)
InChIKey: LGCXMCBXSOYDBH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(cc2O1)N5CCOCC5
OpenEye OEToolkits 2.0.7CC1(Cc2cc(c(cc2O1)N3CCOCC3)NC(=O)c4cnn5c4nccc5)C
ACDLabs 12.01c51c(cc(c(c1)NC(=O)c2cnn3c2nccc3)N4CCOCC4)OC(C5)(C)C
Name:N-[2,2-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBL: CHEMBL4473269
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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