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BioLiP

PDB CCD ID: LRS
Number of entries in BioLiP: 4
Chemical formula: C25 H30 N8 O3
InChI: InChI=1S/C25H30N8O3/c1-30-21-13-20(28-24(35)18-15-27-33-6-2-5-26-23(18)33)22(31-7-3-17(16-34)4-8-31)14-19(21)29-25(30)32-9-11-36-12-10-32/h2,5-6,13-15,17,34H,3-4,7-12,16H2,1H3,(H,28,35)
InChIKey: LVDMRCKBQDTUEU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c2cc(c(cc2nc1N3CCOCC3)N4CCC(CC4)CO)NC(=O)c5cnn6c5nccc6
CACTVS 3.385Cn1c2cc(NC(=O)c3cnn4cccnc34)c(cc2nc1N5CCOCC5)N6CCC(CO)CC6
ACDLabs 12.01c3(cc2nc(N1CCOCC1)n(c2cc3NC(=O)c5c4ncccn4nc5)C)N6CCC(CC6)CO
Name:N-{5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-(morpholin-4-yl)-1H-benzimidazol-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBL: CHEMBL4483477
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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