SEQ2FUN

BioLiP

PDB CCD ID: A1EMI
Number of entries in BioLiP: 2
Chemical formula: C64 H68 N10 O19 S4
InChI: InChI=1S/C64H68N10O19S4/c1-89-45-15-23-49(24-16-45)96(85,86)73(41-61(67)77)57-29-27-55(51-7-3-5-9-53(51)57)71(39-59(65)75)94(81,82)47-19-11-43(12-20-47)69-63(79)31-33-91-35-37-93-38-36-92-34-32-64(80)70-44-13-21-48(22-14-44)95(83,84)72(40-60(66)76)56-28-30-58(54-10-6-4-8-52(54)56)74(42-62(68)78)97(87,88)50-25-17-46(90-2)18-26-50/h3-30H,31-42H2,1-2H3,(H2,65,75)(H2,66,76)(H2,67,77)(H2,68,78)(H,69,79)(H,70,80)
InChIKey: RAVYYVCSGTXJNG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
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)CCOCCOCCOCCC(=O)Nc5ccc(cc5)S(=O)(=O)N(CC(=O)N)c6ccc(c7c6cccc7)N(CC(=O)N)S(=O)(=O)c8ccc(cc8)OC
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCOCCOCCOCCC(=O)Nc4ccc(cc4)[S](=O)(=O)N(CC(N)=O)c5ccc(N(CC(N)=O)[S](=O)(=O)c6ccc(OC)cc6)c7ccccc57)cc3)c8ccccc28
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-[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]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).