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BioLiP

PDB CCD ID: Q4J
Number of entries in BioLiP: 4
Chemical formula: C27 H32 F N9 O2
InChI: InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19-,27-/m0/s1
InChIKey: GBLBJPZSROAGMF-BATDWUPUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(n[nH]1)Nc2cc(nc(n2)C3CCC(CC3)(C(=O)NC(C)c4ccc(nc4)n5cc(cn5)F)OC)C
OpenEye OEToolkits 2.0.7Cc1cc(n[nH]1)Nc2cc(nc(n2)C3CCC(CC3)(C(=O)N[C@@H](C)c4ccc(nc4)n5cc(cn5)F)OC)C
CACTVS 3.385CO[C]1(CC[CH](CC1)c2nc(C)cc(Nc3cc(C)[nH]n3)n2)C(=O)N[CH](C)c4ccc(nc4)n5cc(F)cn5
CACTVS 3.385CO[C@]1(CC[C@@H](CC1)c2nc(C)cc(Nc3cc(C)[nH]n3)n2)C(=O)N[C@@H](C)c4ccc(nc4)n5cc(F)cn5
ACDLabs 12.01c1c(nnc1Nc2cc(C)nc(n2)C3CCC(CC3)(OC)C(=O)NC(C)c4ccc(nc4)n5cc(cn5)F)C
Name:Pralsetinib;
BLU-667;
trans-N-{(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl}-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide
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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