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BioLiP

PDB CCD ID: A1ASK
Number of entries in BioLiP: 4
Chemical formula: C12 H19 N3 S
InChI: InChI=1S/C12H19N3S/c1-10-5-4-6-11(9-10)14-12(16)13-7-8-15(2)3/h4-6,9H,7-8H2,1-3H3,(H2,13,14,16)
InChIKey: UJWWMHIPDGVAFU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)CCNC(=S)Nc1cccc(C)c1
OpenEye OEToolkits 2.0.7Cc1cccc(c1)NC(=S)NCCN(C)C
ACDLabs 12.01S=C(Nc1cc(C)ccc1)NCCN(C)C
Name:N-[2-(dimethylamino)ethyl]-N'-(3-methylphenyl)thiourea
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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