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BioLiP

PDB CCD ID: F0R
Number of entries in BioLiP: 1
Chemical formula: C13 H14 N2 O S
InChI: InChI=1S/C13H14N2OS/c1-10-5-2-3-7-12(10)15-13(17)14-9-11-6-4-8-16-11/h2-8H,9H2,1H3,(H2,14,15,17)
InChIKey: MHRQBOZRJSWRDY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccccc1NC(=S)NCc2ccco2
CACTVS 3.385Cc1ccccc1NC(=S)NCc2occc2
Name:1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
ChEMBL: CHEMBL1363533
ZINC: ZINC000008683551
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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