SEQ2FUN

BioLiP

PDB CCD ID: A1BVQ
Number of entries in BioLiP: 2
Chemical formula: C25 H25 N3 O6
InChI: InChI=1S/C25H25N3O6/c1-31-18-4-5-20-19(11-18)15(8-9-26-20)3-7-24-33-12-17(13-34-24)27-25(30)16-2-6-22-21(10-16)28-23(29)14-32-22/h2,4-6,8-11,17,24H,3,7,12-14H2,1H3,(H,27,30)(H,28,29)
InChIKey: ZFMCWMJGTDHLKI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2nccc(CC[C@@H]3OC[C@H](CO3)NC(=O)c4ccc5OCC(=O)Nc5c4)c2c1
CACTVS 3.385COc1ccc2nccc(CC[CH]3OC[CH](CO3)NC(=O)c4ccc5OCC(=O)Nc5c4)c2c1
OpenEye OEToolkits 3.1.0.0COc1ccc2c(c1)c(ccn2)CCC3OCC(CO3)NC(=O)c4ccc5c(c4)NC(=O)CO5
ACDLabs 14.52O=C1COc2ccc(cc2N1)C(=O)NC1COC(CCc2ccnc3ccc(OC)cc23)OC1
Name:N-{(2r,5r)-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
ChEMBL: CHEMBL4755744
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).