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BioLiP Library

PDB CCD ID: 9IF
Number of entries in BioLiP: 1
Chemical formula: C25 H20 N2 O7
InChI: InChI=1S/C25H20N2O7/c1-32-25-20-13-18(11-12-19(20)23(30)22(27-25)24(31)26-14-21(28)29)34-17-9-7-16(8-10-17)33-15-5-3-2-4-6-15/h2-13,30H,14H2,1H3,(H,26,31)(H,28,29)
InChIKey: NUAFQTOBMYYSNS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc(Oc4ccccc4)cc3)cc12
OpenEye OEToolkits 2.0.7COc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3ccc(cc3)Oc4ccccc4
Name:2-[[1-methoxy-4-oxidanyl-7-(4-phenoxyphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid
ChEMBL: CHEMBL5207720
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)(download the PDF file).
  • 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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