SEQ2FUN

BioLiP

PDB CCD ID: GED
Number of entries in BioLiP: 1
Chemical formula: C36 H43 N7 O8 S2
InChI: InChI=1S/C36H43N7O8S2/c1-3-40-20-22-41(23-21-40)19-18-36(46)39-26-8-12-28(13-9-26)52(47,48)42(24-34(37)44)32-16-17-33(31-7-5-4-6-30(31)32)43(25-35(38)45)53(49,50)29-14-10-27(51-2)11-15-29/h4-17H,3,18-25H2,1-2H3,(H2,37,44)(H2,38,45)(H,39,46)
InChIKey: ZELGLHRMBBOISG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1CCN(CC1)CCC(=O)Nc2ccc(cc2)[S](=O)(=O)N(CC(N)=O)c3ccc(N(CC(N)=O)[S](=O)(=O)c4ccc(OC)cc4)c5ccccc35
OpenEye OEToolkits 2.0.7CCN1CCN(CC1)CCC(=O)Nc2ccc(cc2)S(=O)(=O)N(CC(=O)N)c3ccc(c4c3cccc4)N(CC(=O)N)S(=O)(=O)c5ccc(cc5)OC
Name:N-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-(4-ethylpiperazin-1-yl)propanamide
ChEMBL: CHEMBL5185586
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).