SEQ2FUN

BioLiP

PDB CCD ID: E4S
Number of entries in BioLiP: 2
Chemical formula: C29 H27 F N6 O4 S
InChI: InChI=1S/C29H27FN6O4S/c1-39-28-27(41(37,38)34-24-5-3-2-4-23(24)30)17-20(18-32-28)19-6-11-25-26(16-19)36(29(31)33-25)22-9-7-21(8-10-22)35-12-14-40-15-13-35/h2-11,16-18,34H,12-15H2,1H3,(H2,31,33)
InChIKey: AJOGHKUZDLYXKS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1c(cc(cn1)c2ccc3c(c2)n(c(n3)N)c4ccc(cc4)N5CCOCC5)S(=O)(=O)Nc6ccccc6F
CACTVS 3.385COc1ncc(cc1[S](=O)(=O)Nc2ccccc2F)c3ccc4nc(N)n(c5ccc(cc5)N6CCOCC6)c4c3
ACDLabs 12.01COc2c(S(Nc1c(cccc1)F)(=O)=O)cc(cn2)c3cc4c(cc3)nc(n4c5ccc(cc5)N6CCOCC6)N
Name:5-{2-amino-1-[4-(morpholin-4-yl)phenyl]-1H-benzimidazol-6-yl}-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide
ZINC: ZINC000144874408
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).