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BioLiP

PDB CCD ID: U5I
Number of entries in BioLiP: 2
Chemical formula: C52 H48 N4 O8
InChI: InChI=1S/C52H48N4O8/c57-51(58)39-27-37(43-17-19-53-47-13-5-3-11-45(43)47)29-41(31-39)55-33-35-9-1-7-15-49(35)63-25-23-61-21-22-62-24-26-64-50-16-8-2-10-36(50)34-56-42-30-38(28-40(32-42)52(59)60)44-18-20-54-48-14-6-4-12-46(44)48/h1-11,13,15-20,27-32,55-56H,12,14,21-26,33-34H2,(H,57,58)(H,59,60)
InChIKey: HMVKKXGOYRZLAI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CNc2cc(cc(c2)C(=O)O)c3ccnc4c3cccc4)OCCOCCOCCOc5ccccc5CNc6cc(cc(c6)C(=O)O)c7ccnc8c7CC=CC8
CACTVS 3.385OC(=O)c1cc(NCc2ccccc2OCCOCCOCCOc3ccccc3CNc4cc(cc(c4)c5ccnc6ccccc56)C(O)=O)cc(c1)c7ccnc8CC=CCc78
ACDLabs 12.01O=C(O)c1cc(cc(c1)NCc1ccccc1OCCOCCOCCOc1ccccc1CNc1cc(cc(c1)c1ccnc2CC=CCc12)C(=O)O)c1ccnc2ccccc21
Name:(5M)-3-[({2-[2-(2-{2-[2-({[(5M)-3-carboxy-5-(5,8-dihydroquinolin-4-yl)phenyl]amino}methyl)phenoxy]ethoxy}ethoxy)ethoxy]phenyl}methyl)amino]-5-(quinolin-4-yl)benzoic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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