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BioLiP

PDB CCD ID: QS5
Number of entries in BioLiP: 1
Chemical formula: C26 H28 N2 O5
InChI: InChI=1S/C26H28N2O5/c1-18-3-12-23(33-18)25(30)28-21-8-4-19(5-9-21)24(29)27-17-26(13-15-32-16-14-26)20-6-10-22(31-2)11-7-20/h3-12H,13-17H2,1-2H3,(H,27,29)(H,28,30)
InChIKey: UKLWMTAVXDIMIA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(NC(=O)c4oc(C)cc4)cc3
OpenEye OEToolkits 1.7.6Cc1ccc(o1)C(=O)Nc2ccc(cc2)C(=O)NCC3(CCOCC3)c4ccc(cc4)OC
Name:N-(4-(((4-(4-methoxyphenyl)oxan-4- yl)methyl)carbamoyl)phenyl)-5-methylfuran-2-carboxamide
ChEMBL: CHEMBL3752054
ZINC: ZINC000144218975
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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