SEQ2FUN

BioLiP

PDB CCD ID: LT6
Number of entries in BioLiP: 2
Chemical formula: C23 H29 F N2 O4
InChI: InChI=1S/C23H29FN2O4/c1-3-4-13-26(2)23(29)22-19(24)11-8-12-20(22)30-16-21(28)25-18(15-27)14-17-9-6-5-7-10-17/h5-12,18,27H,3-4,13-16H2,1-2H3,(H,25,28)/t18-/m0/s1
InChIKey: XFQXPLKWVDQXAD-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CCCCN(C)C(=O)c1c(F)cccc1OCC(=O)N[CH](CO)Cc2ccccc2
OpenEye OEToolkits 1.7.0CCCCN(C)C(=O)c1c(cccc1F)OCC(=O)NC(Cc2ccccc2)CO
OpenEye OEToolkits 1.7.0CCCCN(C)C(=O)c1c(cccc1F)OCC(=O)N[C@@H](Cc2ccccc2)CO
CACTVS 3.352CCCCN(C)C(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc2ccccc2
Name:2-(2-{[(1S)-1-benzyl-2-hydroxyethyl]amino}-2-oxoethoxy)-N-butyl-6-fluoro-N-methylbenzamide
ChEMBL: CHEMBL1091916
ZINC: ZINC000049072695
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).