SEQ2FUN

BioLiP

PDB CCD ID: K78
Number of entries in BioLiP: 1
Chemical formula: C20 H26 Br N O
InChI: InChI=1S/C20H26BrNO/c1-20(2,3)17-12-16(19(23)18(21)13-17)14-22-11-7-10-15-8-5-4-6-9-15/h4-6,8-9,12-13,22-23H,7,10-11,14H2,1-3H3
InChIKey: LIVFSGNFBWATFT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc1cc(cc(c1O)CNCCCc2ccccc2)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(c(c(c1)Br)O)CNCCCc2ccccc2
CACTVS 3.385CC(C)(C)c1cc(Br)c(O)c(CNCCCc2ccccc2)c1
Name:2-bromo-4-tert-butyl-6-{[(3-phenylpropyl)amino]methyl}phenol
ZINC: ZINC000230471897
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).