SEQ2FUN

BioLiP

PDB CCD ID: A1IAK
Number of entries in BioLiP: 8
Chemical formula: C24 H21 N O3 S
InChI: InChI=1S/C24H21NO3S/c1-2-13-25-17-7-3-15(4-8-17)23(28)22-20-12-11-19(27)14-21(20)29-24(22)16-5-9-18(26)10-6-16/h3-12,14,25-27H,2,13H2,1H3
InChIKey: GIGLPXYZZURWTH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCNc1ccc(cc1)C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4
OpenEye OEToolkits 2.0.7CCCNc1ccc(cc1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O
Name:[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-[4-(propylamino)phenyl]methanone;
[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl][4-(propylamino)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).