SEQ2FUN

BioLiP

PDB CCD ID: A1BMT
Number of entries in BioLiP: 2
Chemical formula: C12 H15 N O
InChI: InChI=1S/C12H15NO/c1-9-7-8-11-5-3-4-6-12(11)13(9)10(2)14/h3-6,9H,7-8H2,1-2H3
InChIKey: IJTWYLGCGAIGAQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52CC(=O)N1c2ccccc2CCC1C
OpenEye OEToolkits 3.1.0.0C[C@@H]1CCc2ccccc2N1C(=O)C
OpenEye OEToolkits 3.1.0.0CC1CCc2ccccc2N1C(=O)C
CACTVS 3.385C[CH]1CCc2ccccc2N1C(C)=O
CACTVS 3.385C[C@@H]1CCc2ccccc2N1C(C)=O
Name:1-[(2S)-2-methyl-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one
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).