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BioLiP

PDB CCD ID: RTW
Number of entries in BioLiP: 1
Chemical formula: C18 H21 N5 O S
InChI: InChI=1S/C18H21N5OS/c1-24-13-10-6-5-9-12(13)15-20-14-16(21-18(19)22-17(14)25)23(15)11-7-3-2-4-8-11/h5-6,9-11H,2-4,7-8H2,1H3,(H3,19,21,22,25)
InChIKey: BVSLMKDZZZZZKY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccccc1c2nc3c(n2C4CCCCC4)NC(=NC3=S)N
CACTVS 3.385COc1ccccc1c2nc3C(=S)N=C(N)Nc3n2C4CCCCC4
Name:2-azanyl-9-cyclohexyl-8-(2-methoxyphenyl)-3~{H}-purine-6-thione;
TH8321
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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