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BioLiP Library

PDB CCD ID: 7SG
Number of entries in BioLiP: 8
Chemical formula: C24 H35 N4 O19 P3
InChI: InChI=1S/C24H35N4O19P3/c1-10-7-28(24(34)27-22(10)33)17-4-15(29)16(45-17)9-43-49(38,39)47-50(40,41)46-23-21(32)18(20(31)12(3)44-23)26-6-14-13(8-42-48(35,36)37)5-25-11(2)19(14)30/h5-7,12,15-18,20-21,23,29-32H,4,8-9H2,1-3H3,(H,38,39)(H,40,41)(H,27,33,34)(H2,35,36,37)/b26-6+/t12-,15+,16-,17-,18+,20+,21-,23-/m1/s1
InChIKey: UJDWKFAFGYHSFM-QBLVGKJYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2C(C(OC(C2O)OP(=O)(O)OP(=O)(O)OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)O)C)O)O
CACTVS 3.385C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH](O)[CH](N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O)[CH]1O
ACDLabs 12.01O=P(O)(OCc1c(c(O)c(C)nc1)\C=N\C4C(O)C(OC(OP(OP(OCC3OC(N2C(NC(=O)C(=C2)C)=O)CC3O)(O)=O)(O)=O)C4O)C)O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)O)C)O)O
CACTVS 3.385C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O)[C@H]1O
Name:(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
ZINC: ZINC000584905450
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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