SEQ2FUN

BioLiP

PDB CCD ID: A1EK3
Number of entries in BioLiP: 5
Chemical formula: C25 H29 N7 O4 S
InChI: InChI=1S/C25H29N7O4S/c1-15-10-19(14-26-11-15)24-29-30-25(32(24)22-20(35-5)8-7-9-21(22)36-6)31-37(33,34)18(4)17(3)23-27-12-16(2)13-28-23/h7-14,17-18H,1-6H3,(H,30,31)/t17-,18-/m0/s1
InChIKey: DOMQFIFVDIAOOT-ROUUACIJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc(OC)c1n2c(N[S](=O)(=O)[CH](C)[CH](C)c3ncc(C)cn3)nnc2c4cncc(C)c4
OpenEye OEToolkits 2.0.7Cc1cc(cnc1)c2nnc(n2c3c(cccc3OC)OC)NS(=O)(=O)[C@@H](C)[C@H](C)c4ncc(cn4)C
OpenEye OEToolkits 2.0.7Cc1cc(cnc1)c2nnc(n2c3c(cccc3OC)OC)NS(=O)(=O)C(C)C(C)c4ncc(cn4)C
CACTVS 3.385COc1cccc(OC)c1n2c(N[S](=O)(=O)[C@@H](C)[C@H](C)c3ncc(C)cn3)nnc2c4cncc(C)c4
Name:Azelaprag
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).