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BioLiP Library

PDB CCD ID: 8EF
Number of entries in BioLiP: 2
Chemical formula: C12 H20 N4 O7 P2 S
InChI: InChI=1S/C12H20N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,11H,1,3-4,6-7H2,2H3,(H,20,21)(H2,13,14,15)(H2,17,18,19)/t11-/m0/s1
InChIKey: YBJKPSYOFQHZDJ-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ncc(c(n1)N)CN2CSC(C2=C)CCOP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 2.0.6Cc1ncc(c(n1)N)CN2CS[C@H](C2=C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.385Cc1ncc(CN2CS[C@@H](CCO[P](O)(=O)O[P](O)(O)=O)C2=C)c(N)n1
CACTVS 3.385Cc1ncc(CN2CS[CH](CCO[P](O)(=O)O[P](O)(O)=O)C2=C)c(N)n1
Name:2-[(5S)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate
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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