SEQ2FUN

BioLiP

PDB CCD ID: A1EHX
Number of entries in BioLiP: 2
Chemical formula: C40 H42 N7 O7
InChI: InChI=1S/C40H41N7O7/c1-46(2)25-8-11-28-31(19-25)54-32-20-26(47(3)4)9-12-29(32)35(28)30-18-23(7-10-27(30)39(49)50)38(48)43-13-14-53-36-33(51-5)16-22(17-34(36)52-6)15-24-21-44-40(42)45-37(24)41/h7-12,16-21H,13-15H2,1-6H3,(H5-,41,42,43,44,45,48,49,50)/p+1
InChIKey: JYRINKWAGFHPTL-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNC(=O)c3ccc(C(O)=O)c(c3)C4=C5C=CC(C=C5Oc6cc(ccc46)N(C)C)=[N+](C)C
OpenEye OEToolkits 2.0.7CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOc5c(cc(cc5OC)Cc6cnc(nc6N)N)OC
Name:[9-[5-[2-[4-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,6-dimethoxy-phenoxy]ethylcarbamoyl]-2-carboxy-phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
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).