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BioLiP

PDB CCD ID: TP8
Number of entries in BioLiP: 2
Chemical formula: C15 H21 N4 O12 P3 S
InChI: InChI=1S/C15H23N4O12P3S/c1-9-13(4-6-30-34(27,28)31-33(24,25)26)35-15(12(20)3-5-29-32(21,22)23)19(9)8-11-7-17-10(2)18-14(11)16/h3,7,11,16H,4-6,8H2,1-2H3,(H5-,20,21,22,23,24,25,26,27,28)/p-2/b12-3-,16-14+
InChIKey: IYJJFPCOWJABBY-AOCMNYQTSA-L
SMILES:
SoftwareSMILES
CACTVS 3.341CC1=NC(=N)[C@@H](C[n+]2c(C)c(CCO[P]([O-])(=O)O[P](O)([O-])=O)sc2\C(O)=C\CO[P](O)([O-])=O)C=N1
OpenEye OEToolkits 1.5.0[H]/N=C/1\[C@H](C=NC(=N1)C)C[n+]2c(c(sc2/C(=C/CO[P@](=O)(O)[O-])/O)CCO[P@](=O)([O-])O[P@@](=O)(O)[O-])C
CACTVS 3.341CC1=NC(=N)[CH](C[n+]2c(C)c(CCO[P]([O-])(=O)O[P](O)([O-])=O)sc2C(O)=CCO[P](O)([O-])=O)C=N1
OpenEye OEToolkits 1.5.0[H]N=C1C(C=NC(=N1)C)C[n+]2c(c(sc2C(=CCOP(=O)(O)[O-])O)CCOP(=O)([O-])OP(=O)(O)[O-])C
Name:5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-[(1Z)-1-HYDROXY-3-(PHOSPHONOOXY)PROP-1-EN-1-YL]-3-{[(4Z)-4-IMINO-2- METHYL-4,5-DIHYDROPYRIMIDIN-5-YL]METHYL}-4-METHYL-1,3-THIAZOL-3-IUM;
PUTATIVE ENOL(ATE)-THDP REACTION INTERMEDIATE
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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