SEQ2FUN

BioLiP

PDB CCD ID: A1EMN
Number of entries in BioLiP: 4
Chemical formula: C59 H58 N10 O16 S4
InChI: InChI=1S/C59H58N10O16S4/c1-84-40-18-26-44(27-19-40)88(80,81)68(36-56(62)72)52-32-30-50(46-8-3-5-10-48(46)52)66(34-54(60)70)86(76,77)42-22-14-38(15-23-42)64-58(74)12-7-13-59(75)65-39-16-24-43(25-17-39)87(78,79)67(35-55(61)71)51-31-33-53(49-11-6-4-9-47(49)51)69(37-57(63)73)89(82,83)45-28-20-41(85-2)21-29-45/h3-6,8-11,14-33H,7,12-13,34-37H2,1-2H3,(H2,60,70)(H2,61,71)(H2,62,72)(H2,63,73)(H,64,74)(H,65,75)
InChIKey: IZASUGTYGOEXDI-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)CCCC(=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)CCCC(=O)Nc5ccc(cc5)S(=O)(=O)N(CC(=O)N)c6ccc(c7c6cccc7)N(CC(=O)N)S(=O)(=O)c8ccc(cc8)OC
Name:~{N},~{N}'-bis[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]pentanediamide
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).