SEQ2FUN

BioLiP

PDB CCD ID: EEU
Number of entries in BioLiP: 1
Chemical formula: C35 H41 N3 O10
InChI: InChI=1S/C35H41N3O10/c1-34-9-7-27-26-5-3-25(39)14-22(26)2-4-28(27)29(34)8-11-35(34,48)10-6-21-12-23(15-37(17-30(40)41)18-31(42)43)36-24(13-21)16-38(19-32(44)45)20-33(46)47/h3,5,12-14,27-29,39,48H,2,4,7-9,11,15-20H2,1H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)/t27-,28-,29+,34+,35+/m1/s1
InChIKey: ASNZLCSGYOKOKE-MXUGPSOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#Cc5cc(nc(c5)CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O)O)O
OpenEye OEToolkits 1.6.1CC12CCC3c4ccc(cc4CCC3C1CCC2(C#Cc5cc(nc(c5)CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O)O)O
CACTVS 3.352C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc5cc(CN(CC(O)=O)CC(O)=O)nc(CN(CC(O)=O)CC(O)=O)c5
CACTVS 3.352C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[C]2(O)C#Cc5cc(CN(CC(O)=O)CC(O)=O)nc(CN(CC(O)=O)CC(O)=O)c5
Name:ESTRADIOL-PYRIDINIUM TETRAACETIC ACID
ZINC: ZINC000068057156
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).