SEQ2FUN

BioLiP

PDB CCD ID: Y3T
Number of entries in BioLiP: 4
Chemical formula: C20 H23 Cl F N3 O3
InChI: InChI=1S/C20H23ClFN3O3/c1-25(2)10-4-5-19(26)24-17-11-13(6-9-18(17)28-3)20(27)23-14-7-8-16(22)15(21)12-14/h6-9,11-12H,4-5,10H2,1-3H3,(H,23,27)(H,24,26)
InChIKey: VFCRGORDSAIMRG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1ccc(NC(=O)c2ccc(OC)c(NC(=O)CCCN(C)C)c2)cc1Cl
OpenEye OEToolkits 2.0.7CN(C)CCCC(=O)Nc1cc(ccc1OC)C(=O)Nc2ccc(c(c2)Cl)F
CACTVS 3.385COc1ccc(cc1NC(=O)CCCN(C)C)C(=O)Nc2ccc(F)c(Cl)c2
Name:N-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)butanamido]-4-methoxybenzamide
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).