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BioLiP

PDB CCD ID: WHQ
Number of entries in BioLiP: 1
Chemical formula: C21 H18 Cl F N4 O2 S
InChI: InChI=1S/C21H18ClFN4O2S/c1-24-21(28)19-8-14(11-30-19)27-18-7-13(10-29-2)17(6-12(18)9-25-27)26-20-15(22)4-3-5-16(20)23/h3-9,11,26H,10H2,1-2H3,(H,24,28)
InChIKey: XALTXWZZGJPUEJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1scc(c1)n2ncc3cc(Nc4c(F)cccc4Cl)c(COC)cc23
OpenEye OEToolkits 2.0.7CNC(=O)c1cc(cs1)n2c3cc(c(cc3cn2)Nc4c(cccc4Cl)F)COC
ACDLabs 12.01Fc1cccc(Cl)c1Nc1cc2cnn(c3cc(sc3)C(=O)NC)c2cc1COC
Name:(4P)-4-[5-(2-chloro-6-fluoroanilino)-6-(methoxymethyl)-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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