BioLiP

PDB

BioLiP

PDB CCD ID:

TQP

Number of entries in BioLiP:

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-HMSDFHDVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1c(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 3.341	C[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
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O)O[P@](=O)(O)O[P@](=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)O)C)O)O
CACTVS 3.341	C[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
ACDLabs 10.04	O=P(OC2OC(C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)C2O)C)(O)OP(=O)(O)OCC4OC(N3C=C(C(=O)NC3=O)C)CC4O

Name:

(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-{[(1E)-{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

ZINC:

ZINC000098209462