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BioLiP

PDB CCD ID: 65O
Number of entries in BioLiP: 1
Chemical formula: C17 H14 N4 S2
InChI: InChI=1S/C17H14N4S2/c1-9-13-14(18)20-17(19)21-15(13)23-16(9)22-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3,(H4,18,19,20,21)
InChIKey: DSWPJTXRDPNDRO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1c(Sc2cccc3ccccc23)sc4nc(N)nc(N)c14
ACDLabs 12.01c12nc(nc(c1c(C)c(s2)Sc4c3ccccc3ccc4)N)N
OpenEye OEToolkits 2.0.4Cc1c2c(nc(nc2sc1Sc3cccc4c3cccc4)N)N
Name:5-methyl-6-(naphthalen-1-ylsulfanyl)thieno[2,3-d]pyrimidine-2,4-diamine
ZINC: ZINC000584905189
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)(download the PDF file).
  • 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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