SEQ2FUN

BioLiP

PDB CCD ID: A1B07
Number of entries in BioLiP: 1
Chemical formula: C15 H16 Cl N3 O3
InChI: InChI=1S/C15H16ClN3O3/c1-10-6-11(16)15(19-14(20)9-21-2)12(7-10)22-8-13-17-4-3-5-18-13/h3-7H,8-9H2,1-2H3,(H,19,20)
InChIKey: ATXBWRYERKVHTO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52COCC(=O)Nc1c(OCc2ncccn2)cc(C)cc1Cl
CACTVS 3.385COCC(=O)Nc1c(Cl)cc(C)cc1OCc2ncccn2
OpenEye OEToolkits 3.1.0.0Cc1cc(c(c(c1)Cl)NC(=O)COC)OCc2ncccn2
Name:N-{2-chloro-4-methyl-6-[(pyrimidin-2-yl)methoxy]phenyl}-2-methoxyacetamide
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).