SEQ2FUN

BioLiP

PDB CCD ID: A1BIS
Number of entries in BioLiP: 1
Chemical formula: C24 H24 Cl F I N5 O5 S
InChI: InChI=1S/C24H24ClFIN5O5S/c1-12-21(37-18-6-4-5-17(20(18)25)31-38(35,36)28-2)19(23(33)29-14-8-9-14)22(32(3)24(12)34)30-16-10-7-13(27)11-15(16)26/h4-7,10-11,14,28,30-31H,8-9H2,1-3H3,(H,29,33)
InChIKey: RDFUWPLPCIAPFU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52CC1=C(Oc2cccc(NS(=O)(=O)NC)c2Cl)C(=C(Nc2ccc(I)cc2F)N(C)C1=O)C(=O)NC1CC1
OpenEye OEToolkits 3.1.0.0CC1=C(C(=C(N(C1=O)C)Nc2ccc(cc2F)I)C(=O)NC3CC3)Oc4cccc(c4Cl)NS(=O)(=O)NC
CACTVS 3.385CN[S](=O)(=O)Nc1cccc(OC2=C(C)C(=O)N(C)C(=C2C(=O)NC3CC3)Nc4ccc(I)cc4F)c1Cl
Name:4-[2-chloro-3-(methylsulfamamido)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide;
IK-595
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).