SEQ2FUN

BioLiP

PDB CCD ID: A1AW5
Number of entries in BioLiP: 2
Chemical formula: C10 H10 Br N O
InChI: InChI=1S/C10H10BrNO/c1-12-9-4-3-8(11)6-7(9)2-5-10(12)13/h3-4,6H,2,5H2,1H3
InChIKey: NJZZUBLIVYKUJM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)CCc2cc(Br)ccc12
OpenEye OEToolkits 2.0.7CN1c2ccc(cc2CCC1=O)Br
ACDLabs 12.01Brc1ccc2c(CCC(=O)N2C)c1
Name:6-bromo-1-methyl-3,4-dihydroquinolin-2(1H)-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).