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BioLiP Library

PDB CCD ID: 8ML
Number of entries in BioLiP: 1
Chemical formula: C18 H33 N4 O16 P3 S
InChI: InChI=1S/C18H33N4O16P3S/c1-9-13(3-4-36-41(34,35)38-40(31,32)33)42-17(22(9)6-11-5-20-10(2)21-16(11)19)18(27,8-23)15(26)14(25)12(24)7-37-39(28,29)30/h5,12-15,17,23-27H,1,3-4,6-8H2,2H3,(H,34,35)(H2,19,20,21)(H2,28,29,30)(H2,31,32,33)/t12-,13-,14-,15+,17?,18+/m1/s1
InChIKey: MJHVDDPQXKRRMA-OYVLIZFGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ncc(c(n1)N)CN2C(SC(C2=C)CCOP(=O)(O)OP(=O)(O)O)[C@](CO)([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O
OpenEye OEToolkits 2.0.6Cc1ncc(c(n1)N)CN2C(SC(C2=C)CCOP(=O)(O)OP(=O)(O)O)C(CO)(C(C(C(COP(=O)(O)O)O)O)O)O
CACTVS 3.385Cc1ncc(CN2[CH](S[CH](CCO[P](O)(=O)O[P](O)(O)=O)C2=C)[C](O)(CO)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c(N)n1
CACTVS 3.385Cc1ncc(CN2[C@@H](S[C@H](CCO[P](O)(=O)O[P](O)(O)=O)C2=C)[C@](O)(CO)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c(N)n1
Name:2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methylidene-2-[(2S,3S,4R,5R)-1,2,3,4,5-pentakis(oxidanyl)-6-phosphonooxy-hexan-2-yl]-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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