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BioLiP Library

PDB CCD ID: LSV
Number of entries in BioLiP: 4
Chemical formula: C21 H23 N5 O4
InChI: InChI=1S/C21H23N5O4/c1-21(13-27)11-14-9-16(17(10-18(14)30-21)25-5-7-29-8-6-25)24-20(28)15-12-23-26-4-2-3-22-19(15)26/h2-4,9-10,12,27H,5-8,11,13H2,1H3,(H,24,28)/t21-/m1/s1
InChIKey: JLKSBHRAVFWETB-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(Cc2cc(c(cc2O1)N3CCOCC3)NC(=O)c4cnn5c4nccc5)CO
ACDLabs 12.01c45cc(NC(c1c2n(nc1)cccn2)=O)c(N3CCOCC3)cc4OC(C5)(C)CO
CACTVS 3.385C[C@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(cc2O1)N5CCOCC5
CACTVS 3.385C[C]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(cc2O1)N5CCOCC5
OpenEye OEToolkits 2.0.7C[C@@]1(Cc2cc(c(cc2O1)N3CCOCC3)NC(=O)c4cnn5c4nccc5)CO
Name:N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBL: CHEMBL4466517
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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