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BioLiP

PDB CCD ID: TPW
Number of entries in BioLiP: 47
Chemical formula: C13 H19 N3 O7 P2 S
InChI: InChI=1S/C13H19N3O7P2S/c1-8-11(5-10-6-15-9(2)16-13(10)14)7-26-12(8)3-4-22-25(20,21)23-24(17,18)19/h6-7H,3-5H2,1-2H3,(H,20,21)(H2,14,15,16)(H2,17,18,19)
InChIKey: IOGGWTLVIZLGGZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1scc(c1C)Cc2c(nc(nc2)C)N
CACTVS 3.341Cc1ncc(Cc2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
CACTVS 3.341Cc1ncc(Cc2csc(CCO[P@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(csc1CCOP(=O)(O)OP(=O)(O)O)Cc2cnc(nc2N)C
OpenEye OEToolkits 1.5.0Cc1c(csc1CCO[P@@](=O)(O)OP(=O)(O)O)Cc2cnc(nc2N)C
Name:2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-METHYLTHIOPHEN-2-YL}ETHYL TRIHYDROGEN DIPHOSPHATE;
3-DEAZA-THDP
ChEMBL: CHEMBL1236381
ZINC: ZINC000038653211
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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