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BioLiP Library

PDB CCD ID: 9IL
Number of entries in BioLiP: 1
Chemical formula: C28 H24 N2 O7
InChI: InChI=1S/C28H24N2O7/c1-15-11-18(24(33)17-7-5-4-6-8-17)12-16(2)26(15)37-19-9-10-20-21(13-19)28(36-3)30-23(25(20)34)27(35)29-14-22(31)32/h4-13,34H,14H2,1-3H3,(H,29,35)(H,31,32)
InChIKey: ZURHRNFVXRVJAN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4ccccc4)cc12
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Oc2ccc3c(c2)c(nc(c3O)C(=O)NCC(=O)O)OC)C)C(=O)c4ccccc4
Name:2-[[7-[2,6-dimethyl-4-(phenylcarbonyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
ChEMBL: CHEMBL5178553
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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