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BioLiP

PDB CCD ID: PTU
Number of entries in BioLiP: 4
Chemical formula: C9 H12 N2 S
InChI: InChI=1S/C9H12N2S/c1-2-12-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11)
InChIKey: LAXNJIWNBHHMDO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCSC(N)=Nc1ccccc1
ACDLabs 10.04S(\C(=N/c1ccccc1)N)CC
OpenEye OEToolkits 1.5.0CCSC(=Nc1ccccc1)N
Name:2-ETHYL-1-PHENYL-ISOTHIOUREA;
S-ETHYL-N-PHENYL-ISOTHIOUREA
ChEMBL: CHEMBL451666
DrugBank: DB03707
ZINC: ZINC000006001367
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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