SEQ2FUN

BioLiP

PDB CCD ID: 0QW
Number of entries in BioLiP: 1
Chemical formula: C11 H13 N O S
InChI: InChI=1S/C11H13NOS/c13-10-6-2-1-5-9(10)11(14)12-7-3-4-8-12/h1-2,5-6,13H,3-4,7-8H2
InChIKey: QIKLOVZAPGSYNO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=S)N2CCCC2)O
ACDLabs 12.01S=C(c1c(O)cccc1)N2CCCC2
CACTVS 3.370Oc1ccccc1C(=S)N2CCCC2
Name:(2-hydroxyphenyl)(pyrrolidin-1-yl)methanethione
ChEMBL: CHEMBL1606182
ZINC: ZINC000013130318
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).