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BioLiP

PDB CCD ID: 9IW
Number of entries in BioLiP: 1
Chemical formula: C30 H27 F N2 O8
InChI: InChI=1S/C30H27FN2O8/c1-5-40-30-23-13-20(6-7-22(23)27(37)25(33-30)29(38)32-14-24(34)35)41-28-15(2)8-17(9-16(28)3)26(36)18-10-19(31)12-21(11-18)39-4/h6-13,37H,5,14H2,1-4H3,(H,32,38)(H,34,35)
InChIKey: DLRMKPITDQZMBN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3c(cc(cc3C)C(=O)c4cc(cc(c4)F)OC)C
CACTVS 3.385CCOc1nc(c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4cc(F)cc(OC)c4)cc12)C(=O)NCC(O)=O
Name:2-[[1-ethoxy-7-[4-(3-fluoranyl-5-methoxy-phenyl)carbonyl-2,6-dimethyl-phenoxy]-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
ChEMBL: CHEMBL5181604
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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