SEQ2FUN

BioLiP

PDB CCD ID: A1EMM
Number of entries in BioLiP: 2
Chemical formula: C66 H72 N10 O20 S4
InChI: InChI=1S/C66H72N10O20S4/c1-91-47-15-23-51(24-16-47)99(87,88)75(43-63(69)79)59-29-27-57(53-7-3-5-9-55(53)59)73(41-61(67)77)97(83,84)49-19-11-45(12-20-49)71-65(81)31-33-93-35-37-95-39-40-96-38-36-94-34-32-66(82)72-46-13-21-50(22-14-46)98(85,86)74(42-62(68)78)58-28-30-60(56-10-6-4-8-54(56)58)76(44-64(70)80)100(89,90)52-25-17-48(92-2)18-26-52/h3-30H,31-44H2,1-2H3,(H2,67,77)(H2,68,78)(H2,69,79)(H2,70,80)(H,71,81)(H,72,82)
InChIKey: HHZFKMAZVHFXER-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCOCCOCCOCCOCCC(=O)Nc4ccc(cc4)[S](=O)(=O)N(CC(N)=O)c5ccc(N(CC(N)=O)[S](=O)(=O)c6ccc(OC)cc6)c7ccccc57)cc3)c8ccccc28
OpenEye OEToolkits 2.0.7COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(=O)CCOCCOCCOCCOCCC(=O)Nc5ccc(cc5)S(=O)(=O)N(CC(=O)N)c6ccc(c7c6cccc7)N(CC(=O)N)S(=O)(=O)c8ccc(cc8)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-[2-[2-[2-[3-[[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]propanamide
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).