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BioLiP

PDB CCD ID: D2X
Number of entries in BioLiP: 0
Chemical formula: C12 H18 N3 O8 P2 S
InChI: InChI=1S/C12H17N3O8P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-15(8)6-10-5-13-9(2)14-12(10)16/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,16,17,18,19,20,21)/p+1
InChIKey: FBFAORFKQFQJGN-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2O)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(O)n1
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)O
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2O)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(O)n1
Name:3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
ChEMBL: CHEMBL1232068
ZINC: ZINC000013520374
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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