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BioLiP

PDB CCD ID: RWL
Number of entries in BioLiP: 1
Chemical formula: C9 H8 Cl N7 S
InChI: InChI=1S/C9H8ClN7S/c10-8-14-4(2-18-8)1-17-3-13-5-6(11)15-9(12)16-7(5)17/h2-3H,1H2,(H4,11,12,15,16)
InChIKey: QGSVLNUQBAPFJD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(nc(s1)Cl)Cn2cnc3c2nc(nc3N)N
CACTVS 3.385Nc1nc(N)c2ncn(Cc3csc(Cl)n3)c2n1
ACDLabs 12.01Clc1nc(Cn2cnc3c(N)nc(N)nc23)cs1
Name:9-[(2-chloro-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine
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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