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BioLiP

PDB CCD ID: A1ACT
Number of entries in BioLiP: 2
Chemical formula: C23 H21 F N4 O3 S
InChI: InChI=1S/C23H21FN4O3S/c1-13-19(9-22(32-13)23(29)26-15-11-31-12-15)28-20-8-16(24)18(7-14(20)10-25-28)27-17-5-3-4-6-21(17)30-2/h3-10,15,27H,11-12H2,1-2H3,(H,26,29)
InChIKey: HCBJDOHJSNTYMP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1sc(cc1n1ncc2cc(Nc3ccccc3OC)c(F)cc12)C(=O)NC1COC1
OpenEye OEToolkits 2.0.7Cc1c(cc(s1)C(=O)NC2COC2)n3c4cc(c(cc4cn3)Nc5ccccc5OC)F
CACTVS 3.385COc1ccccc1Nc2cc3cnn(c4cc(sc4C)C(=O)NC5COC5)c3cc2F
Name:(4P)-4-[6-fluoro-5-(2-methoxyanilino)-1H-indazol-1-yl]-5-methyl-N-(oxetan-3-yl)thiophene-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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