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BioLiP Library

PDB CCD ID: O3E
Number of entries in BioLiP: 1
Chemical formula: C31 H28 N4 O5
InChI: InChI=1S/C31H28N4O5/c1-6-7-30-35-24-11-8-19(14-23(24)31(2,3)40-30)34-29(36)17-26-28(38-5)16-21(18-33-26)39-27-12-13-32-25-15-20(37-4)9-10-22(25)27/h8-16,18H,17H2,1-5H3,(H,34,36)
InChIKey: RBASQIFWXZMGHR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC#CC1=Nc2ccc(cc2C(O1)(C)C)NC(=O)Cc3c(cc(cn3)Oc4ccnc5c4ccc(c5)OC)OC
CACTVS 3.385COc1ccc2c(Oc3cnc(CC(=O)Nc4ccc5N=C(OC(C)(C)c5c4)C#CC)c(OC)c3)ccnc2c1
Name:~{N}-(4,4-dimethyl-2-prop-1-ynyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
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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