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BioLiP

PDB CCD ID: 42E
Number of entries in BioLiP: 1
Chemical formula: C8 H12 N3 O6 P S
InChI: InChI=1S/C8H12N3O6PS/c9-5-1-2-11(8(12)10-5)6-4-19-7(17-6)3-16-18(13,14)15/h1-2,6-7H,3-4H2,(H2,9,10,12)(H2,13,14,15)/t6-,7+/m0/s1
InChIKey: WUMZLKDCOINBEA-NKWVEPMBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1[C@H](O[C@H](S1)COP(=O)(O)O)N2C=CC(=NC2=O)N
CACTVS 3.385NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO[P](O)(O)=O)O2
CACTVS 3.385NC1=NC(=O)N(C=C1)[CH]2CS[CH](CO[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.6C1C(OC(S1)COP(=O)(O)O)N2C=CC(=NC2=O)N
ACDLabs 12.01O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CS2
Name:[(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate;
3TC-MP
ZINC: ZINC000003590790
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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