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BioLiP

PDB CCD ID: GMI
Number of entries in BioLiP: 0
Chemical formula: C13 H21 N4 O6 P2 S
InChI: InChI=1S/C13H20N4O6P2S/c1-9-12(3-4-23-25(21,22)8-24(18,19)20)26-7-17(9)6-11-5-15-10(2)16-13(11)14/h5,7H,3-4,6,8H2,1-2H3,(H4-,14,15,16,18,19,20,21,22)/p+1
InChIKey: NSFCGDWNWBEOER-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncc(C[n+]2csc(CCO[P](O)(=O)C[P](O)(O)=O)c2C)c(N)n1
ACDLabs 12.01O=P(O)(O)CP(=O)(O)OCCc1sc[n+](Cc2cnc(C)nc2N)c1C
OpenEye OEToolkits 2.0.7Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(CP(=O)(O)O)O
Name:[2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-5-yl]ethoxy-oxidanyl-phosphoryl]methylphosphonic acid
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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