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BioLiP

PDB CCD ID: TPU
Number of entries in BioLiP: 24
Chemical formula: C11 H18 N6 O7 P2
InChI: InChI=1S/C11H18N6O7P2/c1-7-10(3-4-23-26(21,22)24-25(18,19)20)15-16-17(7)6-9-5-13-8(2)14-11(9)12/h5H,3-4,6H2,1-2H3,(H,21,22)(H2,12,13,14)(H2,18,19,20)
InChIKey: WHMXQEYVWLIXHH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OP(=O)(OCCc1nnn(c1C)Cc2cnc(nc2N)C)O
OpenEye OEToolkits 1.6.1Cc1c(nnn1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.6.1Cc1c(nnn1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.352Cc1ncc(Cn2nnc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
Name:2-{1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-METHYL-1H-1,2,3-TRIAZOL-4-YL}ETHYL TRIHYDROGEN DIPHOSPHATE
ZINC: ZINC000035299603
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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