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BioLiP

PDB CCD ID: MST
Number of entries in BioLiP: 5
Chemical formula: C10 H19 N5 S
InChI: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
InChIKey: IROINLKCQGIITA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCNc1nc(NC(C)(C)C)nc(SC)n1
ACDLabs 10.04S(c1nc(nc(n1)NC(C)(C)C)NCC)C
OpenEye OEToolkits 1.5.0CCNc1nc(nc(n1)SC)NC(C)(C)C
Name:2-T-BUTYLAMINO-4-ETHYLAMINO-6-METHYLTHIO-S-TRIAZINE
ChEMBL: CHEMBL1234490
DrugBank: DB08215
ZINC: ZINC000002008092
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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