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BioLiP

PDB CCD ID: RZI
Number of entries in BioLiP: 2
Chemical formula: C12 H13 N7 S
InChI: InChI=1S/C12H13N7S/c13-9-8-10(18-12(14)17-9)19(5-15-8)3-7-4-20-11(16-7)6-1-2-6/h4-6H,1-3H2,(H4,13,14,17,18)
InChIKey: TXIARNZSMRYOQY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Nc1nc(N)nc2c1ncn2Cc1csc(n1)C1CC1
CACTVS 3.385Nc1nc(N)c2ncn(Cc3csc(n3)C4CC4)c2n1
OpenEye OEToolkits 2.0.7c1c(nc(s1)C2CC2)Cn3cnc4c3nc(nc4N)N
Name:9-[(2-cyclopropyl-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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