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BioLiP

PDB CCD ID: O2K
Number of entries in BioLiP: 2
Chemical formula: C29 H30 N4 O5
InChI: InChI=1S/C29H30N4O5/c1-5-28(34)32-16-19-10-18(2)11-20(12-19)33-29(35)15-25-27(37-4)14-22(17-31-25)38-26-8-9-30-24-13-21(36-3)6-7-23(24)26/h6-14,17H,5,15-16H2,1-4H3,(H,32,34)(H,33,35)
InChIKey: MXZGKLMWAXAYIG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)NCc1cc(cc(c1)NC(=O)Cc2c(cc(cn2)Oc3ccnc4c3ccc(c4)OC)OC)C
CACTVS 3.385CCC(=O)NCc1cc(C)cc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)ccc34)cc2OC)c1
Name:~{N}-[[3-[2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanoylamino]-5-methyl-phenyl]methyl]propanamide
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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