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BioLiP

PDB CCD ID: 2TP
Number of entries in BioLiP: 2
Chemical formula: C12 H19 N4 O8 P2 S
InChI: InChI=1S/C12H18N4O8P2S/c1-8-11(3-4-23-26(21,22)24-25(18,19)20)27-7-16(8)6-10-5-13-9(2)14-12(10)15-17/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21,22)/p+1
InChIKey: YVLOFEOVSMJZTD-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(NO)n1
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)NO
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2NO)C)CCOP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2NO)C)CCO[P@](=O)(O)OP(=O)(O)O
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(NO)n1
Name:2-(3-{[4-(HYDROXYAMINO)-2-METHYLPYRIMIDIN-5-YL]METHYL}-4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-YL)ETHYL TRIHYDROGEN DIPHOSPHATE
ZINC: ZINC000016051850
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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