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BioLiP Library

PDB CCD ID: 9IT
Number of entries in BioLiP: 1
Chemical formula: C29 H26 N2 O7
InChI: InChI=1S/C29H26N2O7/c1-15-6-5-7-18(10-15)25(34)19-11-16(2)27(17(3)12-19)38-20-8-9-21-22(13-20)29(37-4)31-24(26(21)35)28(36)30-14-23(32)33/h5-13,35H,14H2,1-4H3,(H,30,36)(H,32,33)
InChIKey: MXIPXHVKKFYVCB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccc(c1)C(=O)c2cc(c(c(c2)C)Oc3ccc4c(c3)c(nc(c4O)C(=O)NCC(=O)O)OC)C
CACTVS 3.385COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4cccc(C)c4)cc12
Name:2-[[7-[2,6-dimethyl-4-(3-methylphenyl)carbonyl-phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
ChEMBL: CHEMBL5173831
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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