SEQ2FUN

BioLiP

PDB CCD ID: QXR
Number of entries in BioLiP: 2
Chemical formula: C17 H19 Cl N2 O2
InChI: InChI=1S/C17H19ClN2O2/c1-17(2,3)22-15-7-8-19-11-14(15)20-16(21)10-12-5-4-6-13(18)9-12/h4-9,11H,10H2,1-3H3,(H,20,21)
InChIKey: QOGVQOIEARJILE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)Oc1ccncc1NC(=O)Cc2cccc(Cl)c2
OpenEye OEToolkits 2.0.7CC(C)(C)Oc1ccncc1NC(=O)Cc2cccc(c2)Cl
ACDLabs 12.01O=C(Nc1cnccc1OC(C)(C)C)Cc1cccc(Cl)c1
Name:N-(4-tert-butoxypyridin-3-yl)-2-(3-chlorophenyl)acetamide
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).