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BioLiP

PDB CCD ID: QFB
Number of entries in BioLiP: 1
Chemical formula: C22 H26 N10 O2
InChI: InChI=1S/C22H26N10O2/c1-13-27-20(21(33)24-2)18-9-14(4-7-31(13)18)29-22-25-6-3-19(30-22)32-11-15(10-26-32)28-17-5-8-34-12-16(17)23/h3-4,6-7,9-11,16-17,28H,5,8,12,23H2,1-2H3,(H,24,33)(H,25,29,30)/t16-,17+/m0/s1
InChIKey: OALOIHPPRINPBM-DLBZAZTESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nc(c2n1ccc(c2)Nc3nccc(n3)n4cc(cn4)NC5CCOCC5N)C(=O)NC
OpenEye OEToolkits 2.0.7Cc1nc(c2n1ccc(c2)Nc3nccc(n3)n4cc(cn4)N[C@@H]5CCOC[C@@H]5N)C(=O)NC
CACTVS 3.385CNC(=O)c1nc(C)n2ccc(Nc3nccc(n3)n4cc(N[C@@H]5CCOC[C@@H]5N)cn4)cc12
CACTVS 3.385CNC(=O)c1nc(C)n2ccc(Nc3nccc(n3)n4cc(N[CH]5CCOC[CH]5N)cn4)cc12
Name:7-[[4-[4-[[(3~{R},4~{R})-3-azanyloxan-4-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]-~{N},3-dimethyl-imidazo[1,5-a]pyridine-1-carboxamide
ChEMBL: CHEMBL4763433
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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