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BioLiP

PDB CCD ID: V04
Number of entries in BioLiP: 1
Chemical formula: C16 H14 F I N4 O3
InChI: InChI=1S/C16H14FIN4O3/c17-12-7-9(18)1-3-14(12)20-15-10(16(24)22-25-6-5-23)2-4-13-11(15)8-19-21-13/h1-4,7-8,20,23H,5-6H2,(H,19,21)(H,22,24)
InChIKey: YMRXJLXWVAGVBT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1I)F)Nc2c(ccc3c2cn[nH]3)C(=O)NOCCO
CACTVS 3.370OCCONC(=O)c1ccc2[nH]ncc2c1Nc3ccc(I)cc3F
ACDLabs 12.01Ic1ccc(c(F)c1)Nc2c(ccc3c2cnn3)C(=O)NOCCO
Name:4-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide
ChEMBL: CHEMBL2087076
ZINC: ZINC000084739620
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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