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BioLiP

PDB CCD ID: WHE
Number of entries in BioLiP: 2
Chemical formula: C23 H21 Cl F N5 O S
InChI: InChI=1S/C23H21ClFN5OS/c1-26-23(31)21-10-16(13-32-21)30-20-9-15(12-29-6-3-7-29)19(8-14(20)11-27-30)28-22-17(24)4-2-5-18(22)25/h2,4-5,8-11,13,28H,3,6-7,12H2,1H3,(H,26,31)
InChIKey: AJPANELCEAKRHE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1cccc(Cl)c1Nc1cc2cnn(c3cc(sc3)C(=O)NC)c2cc1CN1CCC1
CACTVS 3.385CNC(=O)c1scc(c1)n2ncc3cc(Nc4c(F)cccc4Cl)c(CN5CCC5)cc23
OpenEye OEToolkits 2.0.7CNC(=O)c1cc(cs1)n2c3cc(c(cc3cn2)Nc4c(cccc4Cl)F)CN5CCC5
Name:(4P)-4-{6-[(azetidin-1-yl)methyl]-5-(2-chloro-6-fluoroanilino)-1H-indazol-1-yl}-N-methylthiophene-2-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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