SEQ2FUN

BioLiP

PDB CCD ID: ZXJ
Number of entries in BioLiP: 1
Chemical formula: C15 H14 O2 S
InChI: InChI=1S/C15H14O2S/c1-15(2)8-9-7-12(14(16)17)18-13(9)10-5-3-4-6-11(10)15/h3-7H,8H2,1-2H3,(H,16,17)
InChIKey: PTOBLWZWMMBLGH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(Cc2cc(sc2-c3c1cccc3)C(=O)O)C
ACDLabs 12.01O=C(O)c1cc2CC(C)(C)c3ccccc3c2s1
CACTVS 3.385CC1(C)Cc2cc(sc2c3ccccc13)C(O)=O
Name:(9aM)-5,5-dimethyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid
ChEMBL: CHEMBL5570679
ZINC: ZINC000020525723
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).