SEQ2FUN

BioLiP

PDB CCD ID: A1IAH
Number of entries in BioLiP: 2
Chemical formula: C24 H20 O3 S
InChI: InChI=1S/C24H20O3S/c1-14(2)16-4-3-5-17(12-16)23(27)22-20-11-10-19(26)13-21(20)28-24(22)15-6-8-18(25)9-7-15/h3-14,25-26H,1-2H3
InChIKey: MHSKHVGZTKCKMM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)c1cccc(c1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O
CACTVS 3.385CC(C)c1cccc(c1)C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4
Name:[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-(3-propan-2-ylphenyl)methanone;
[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl](3-isopropylphenyl)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).