SEQ2FUN

BioLiP

PDB CCD ID: A1I9O
Number of entries in BioLiP: 2
Chemical formula: C32 H31 Cl N4 O2
InChI: InChI=1S/C32H31ClN4O2/c33-29-18-22(10-12-25(29)23-8-4-3-5-9-23)20-34-15-6-1-2-7-16-36-31-27-14-17-35-21-28(27)26-13-11-24(32(38)39)19-30(26)37-31/h3-5,8-14,17-19,21,34H,1-2,6-7,15-16,20H2,(H,36,37)(H,38,39)
InChIKey: WNCLMUDYXAUOPB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2Cl)CNCCCCCCNc3c4ccncc4c5ccc(cc5n3)C(=O)O
CACTVS 3.385OC(=O)c1ccc2c(c1)nc(NCCCCCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25
Name:5-[6-[(3-chloranyl-4-phenyl-phenyl)methylamino]hexylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
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).