SEQ2FUN

BioLiP

PDB CCD ID: J4H
Number of entries in BioLiP: 0
Chemical formula: C26 H29 N8 O4
InChI: InChI=1S/C26H28N8O4/c35-25-33-21-9-5-17-3-7-19(29-23(17)31-21)15-28-16-20-8-4-18-6-10-22(32-24(18)30-20)34-26(36)38-14-2-12-27-11-1-13-37-25/h3-10,27-28H,1-2,11-16H2,(H,29,31,33,35)(H,30,32,34,36)/p+1
InChIKey: XPQLVLKMYDQLQU-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2nc3c1ccc(n3)NC(=O)OCCCNCCCOC(=O)Nc4ccc5ccc(nc5n4)C[NH2+]C2
CACTVS 3.385O=C1Nc2ccc3ccc(C[NH2+]Cc4ccc5ccc(NC(=O)OCCCNCCCO1)nc5n4)nc3n2
Name:CMBL4
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).