SEQ2FUN

BioLiP

PDB CCD ID: OBW
Number of entries in BioLiP: 1
Chemical formula: C16 H10 N2 O2 S3
InChI: InChI=1S/C16H10N2O2S3/c19-14(20)7-21-16-15-10(17-8-18-16)6-13(23-15)12-5-9-3-1-2-4-11(9)22-12/h1-6,8H,7H2,(H,19,20)
InChIKey: BNYXRPMABDQJJR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CSc1ncnc2cc(sc12)c3sc4ccccc4c3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(s2)c3cc4c(s3)c(ncn4)SCC(=O)O
Name:2-[6-(1-benzothiophen-2-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
ChEMBL: CHEMBL4752776
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).