SEQ2FUN

BioLiP

PDB CCD ID: A1ACP
Number of entries in BioLiP: 2
Chemical formula: C22 H19 F N4 O3 S
InChI: InChI=1S/C22H19FN4O3S/c1-29-20-5-3-2-4-17(20)26-18-6-13-9-24-27(19(13)8-16(18)23)15-7-21(31-12-15)22(28)25-14-10-30-11-14/h2-9,12,14,26H,10-11H2,1H3,(H,25,28)
InChIKey: GYCODKDGFRRIIQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccccc1Nc2cc3cnn(c4csc(c4)C(=O)NC5COC5)c3cc2F
ACDLabs 12.01COc1ccccc1Nc1cc2cnn(c3cc(sc3)C(=O)NC3COC3)c2cc1F
OpenEye OEToolkits 2.0.7COc1ccccc1Nc2cc3cnn(c3cc2F)c4cc(sc4)C(=O)NC5COC5
Name:(4P)-4-[6-fluoro-5-(2-methoxyanilino)-1H-indazol-1-yl]-N-(oxetan-3-yl)thiophene-2-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).