SEQ2FUN

BioLiP

PDB CCD ID: A1I9M
Number of entries in BioLiP: 2
Chemical formula: C28 H25 Cl2 N5 O4
InChI: InChI=1S/C28H25Cl2N5O4/c29-22-5-2-17(14-23(22)30)8-13-33-26(37)7-6-25(36)32-10-1-11-34-27-20-9-12-31-16-21(20)19-4-3-18(28(38)39)15-24(19)35-27/h2-5,9-10,12,14-16H,1,6-8,11,13H2,(H,33,37)(H,34,35)(H,38,39)/b32-10+
InChIKey: MDSSDLXQZDAQAA-INRUPRTJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1CCNC(=O)CCC(=O)N=CCCNc2c3ccncc3c4ccc(cc4n2)C(=O)O)Cl)Cl
OpenEye OEToolkits 2.0.7c1cc(c(cc1CCNC(=O)CCC(=O)/N=C/CCNc2c3ccncc3c4ccc(cc4n2)C(=O)O)Cl)Cl
CACTVS 3.385OC(=O)c1ccc2c(c1)nc(NCCC=NC(=O)CCC(=O)NCCc3ccc(Cl)c(Cl)c3)c4ccncc24
Name:5-[[(3~{E})-3-[4-[2-(3,4-dichlorophenyl)ethylamino]-4-oxidanylidene-butanoyl]iminopropyl]amino]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).