SEQ2FUN

BioLiP

PDB CCD ID: 6DA
Number of entries in BioLiP: 2
Chemical formula: C28 H25 N7 O S
InChI: InChI=1S/C28H25N7OS/c1-2-4-19(5-3-1)23-15-21-24(16-30-23)31-17-25-27(21)35(18-32-25)20-6-7-22-26(14-20)37-28(33-22)29-8-9-34-10-12-36-13-11-34/h1-7,14-18H,8-13H2,(H,29,33)
InChIKey: WJOPLUBIUOVUKG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(cc1)c2cc3c(cn2)ncc4c3n(cn4)c5ccc6c(c5)sc(n6)NCCN7CCOCC7
CACTVS 3.385C(CN1CCOCC1)Nc2sc3cc(ccc3n2)n4cnc5cnc6cnc(cc6c45)c7ccccc7
ACDLabs 12.01C(CNc6nc5c(cc(n4cnc3cnc2c(cc(c1ccccc1)nc2)c34)cc5)s6)N7CCOCC7
Name:N-[2-(morpholin-4-yl)ethyl]-6-(8-phenyl-1H-imidazo[4,5-c][1,7]naphthyridin-1-yl)-1,3-benzothiazol-2-amine
ChEMBL: CHEMBL3899461
ZINC: ZINC000584904901
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).