SEQ2FUN

BioLiP

PDB CCD ID: 9N5
Number of entries in BioLiP: 2
Chemical formula: C19 H21 N3 O4
InChI: InChI=1S/C19H21N3O4/c1-6-13-9-14-10-15(7-8-16(14)20-11-13)26-18(24-4)17(23)22-19(2,3)12-21-25-5/h1,7-12,18H,2-5H3,(H,22,23)/b21-12+/t18-/m1/s1
InChIKey: PCSOIAVOYXKQKF-AGKWGAAGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(/C=N/OC)NC(=O)[C@H](OC)Oc1ccc2c(c1)cc(cn2)C#C
CACTVS 3.385CO/N=C/C(C)(C)NC(=O)[C@H](OC)Oc1ccc2ncc(cc2c1)C#C
OpenEye OEToolkits 2.0.6CC(C)(C=NOC)NC(=O)C(OC)Oc1ccc2c(c1)cc(cn2)C#C
CACTVS 3.385CON=CC(C)(C)NC(=O)[CH](OC)Oc1ccc2ncc(cc2c1)C#C
Name:(2~{R})-2-(3-ethynylquinolin-6-yl)oxy-2-methoxy-~{N}-[(1~{E})-1-methoxyimino-2-methyl-propan-2-yl]ethanamide

Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).