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BioLiP

PDB CCD ID: TDN
Number of entries in BioLiP: 2
Chemical formula: C15 H24 N4 O8 P2 S
InChI: InChI=1S/C15H24N4O8P2S/c1-4-12(20)15-19(8-11-7-17-10(3)18-14(11)16)9(2)13(30-15)5-6-26-29(24,25)27-28(21,22)23/h7,20H,4-6,8H2,1-3H3,(H,24,25)(H2,16,17,18)(H2,21,22,23)/b15-12+
InChIKey: MLWWWBMKISFTSY-NTCAYCPXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCC(=C1N(C(=C(S1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)O
CACTVS 3.385CCC(\O)=C1/SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 2.0.4CC/C(=C\1/N(C(=C(S1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)/O
CACTVS 3.385CCC(O)=C1SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O
Name:2-[(2E)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-(1-oxidanylpropylidene)-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
ZINC: ZINC000584905693
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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