SEQ2FUN

BioLiP

PDB CCD ID: J48
Number of entries in BioLiP: 0
Chemical formula: C26 H26 N7 O4
InChI: InChI=1S/C26H25N7O4/c34-25-32-21-11-7-17-5-9-19(28-23(17)30-21)15-27-16-20-10-6-18-8-12-22(31-24(18)29-20)33-26(35)37-14-4-2-1-3-13-36-25/h1-2,5-12,27H,3-4,13-16H2,(H,28,30,32,34)(H,29,31,33,35)/p+1/b2-1+
InChIKey: GBOMGPRBHPRGNP-OWOJBTEDSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1Nc2ccc3ccc(C[NH2+]Cc4ccc5ccc(NC(=O)OCCC=CCCO1)nc5n4)nc3n2
OpenEye OEToolkits 2.0.6c1cc2nc3c1ccc(n3)NC(=O)OCC/C=C/CCOC(=O)Nc4ccc5ccc(nc5n4)C[NH2+]C2
CACTVS 3.385O=C1Nc2ccc3ccc(C[NH2+]Cc4ccc5ccc(NC(=O)OCC\C=C\CCO1)nc5n4)nc3n2
OpenEye OEToolkits 2.0.6c1cc2nc3c1ccc(n3)NC(=O)OCCC=CCCOC(=O)Nc4ccc5ccc(nc5n4)C[NH2+]C2
Name:CMBL3a
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).