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BioLiP

PDB CCD ID: T6K
Number of entries in BioLiP: 0
Chemical formula: C16 H26 N2 O15 P2
InChI: InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h6-10,12-13,15,19,21-22H,3-5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t6-,7-,8+,9-,10-,12+,13-,15-/m1/s1
InChIKey: GOBYTWJNFOHSGZ-JXBWMLSMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[C@H]3O[C@H](C)C(=O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O
CACTVS 3.385C[CH]1CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[CH]3O[CH](C)C(=O)[CH](O)[CH]3O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.9.2C[C@@H]1CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H](C(=O)[C@H](O3)C)O)O)O
ACDLabs 12.01C3(C(OC(OP(O)(OP(OCC1OC(CC1O)N2C(NC(C(C2)C)=O)=O)(=O)O)=O)C(O)C3O)C)=O
OpenEye OEToolkits 1.9.2CC1CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(=O)C(O3)C)O)O)O
Name:(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxotetrahydro-2H-pyran-2-yl {(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxotetrahydropyrimidin-1(2H)-yl]tetrahydrofuran-2-yl}methyl dihydrogen diphosphate
ZINC: ZINC000230571026
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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