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BioLiP

PDB CCD ID: HWT
Number of entries in BioLiP: 1
Chemical formula: C16 H24 N6 S
InChI: InChI=1S/C16H24N6S/c1-20(2)9-6-11-22(4)16-18-13-7-12-23-14(13)15(19-16)21(3)10-5-8-17/h7,12H,5-6,9-11H2,1-4H3
InChIKey: JNFSCEZOWFOZJC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CN(C)CCCN(C)c1nc2ccsc2c(n1)N(C)CCC#N
Name:3-[[2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
ChEMBL: CHEMBL4649163
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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