SEQ2FUN

BioLiP

PDB CCD ID: U8T
Number of entries in BioLiP: 14
Chemical formula: C13 H14 Br N O2
InChI: InChI=1S/C13H14BrNO2/c14-9-1-2-12-10(7-9)11(16)8-13(17-12)3-5-15-6-4-13/h1-2,7,15H,3-6,8H2
InChIKey: HTOKNOIQHUEHNB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1Br)C(=O)CC3(O2)CCNCC3
CACTVS 3.385Brc1ccc2OC3(CCNCC3)CC(=O)c2c1
Name:6-bromanylspiro[3~{H}-chromene-2,4'-piperidine]-4-one
ZINC: ZINC000002563899
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).