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7SG : Summary
Code ![](/pdbe/static/images/help.png)
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7SG
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(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)
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C24 H35 N4 O19 P3
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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776.471 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=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 |
SMILES
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CACTVS |
3.385 |
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 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
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 |
Canonical SMILES
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CACTVS |
3.385 |
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 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(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 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UJDWKFAFGYHSFM-QBLVGKJYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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85 (50 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2016-12-03
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Last modified at ![](/pdbe/static/images/help.png)
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2017-01-06
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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