SEQ2FUN

BioLiP

PDB CCD ID: A1IAD
Number of entries in BioLiP: 3
Chemical formula: C25 H23 N O3 S
InChI: InChI=1S/C25H23NO3S/c1-15(2)14-26-21-6-4-3-5-19(21)24(29)23-20-12-11-18(28)13-22(20)30-25(23)16-7-9-17(27)10-8-16/h3-13,15,26-28H,14H2,1-2H3
InChIKey: LHXIHNYBKAUCPW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CNc1ccccc1C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O
CACTVS 3.385CC(C)CNc1ccccc1C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4
Name:[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-[2-(2-methylpropylamino)phenyl]methanone;
[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl][2-(isobutylamino)phenyl]methanone
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).