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VE8 : Summary
Code
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VE8
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One-letter code
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X
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Molecule name
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Non-hydrolasable alarmone analogue
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Systematic names
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Formula
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C10 H19 N6 O19 P5
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Formal charge
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0
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Molecular weight
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682.155 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](N[P](O)(=O)O[P](O)(O)=O)[CH]3O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)NP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N |
Canonical SMILES
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CACTVS |
3.385 |
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](N[P](O)(=O)O[P](O)(O)=O)[C@H]3O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)NP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N |
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IUPAC InChI | InChI=1S/C10H19N6O19P5/c11-10-13-7-5(8(18)14-10)12-2-16(7)9-6(17)4(15-36(19,20)33-37(21,22)23)3(32-9)1-31-39(27,28)35-40(29,30)34-38(24,25)26/h2-4,6,9,17H,1H2,(H,27,28)(H,29,30)(H2,15,19,20)(H2,21,22,23)(H2,24,25,26)(H3,11,13,14,18)/t3-,4-,6-,9-/m1/s1 |
IUPAC InChI key | IZNYESBVRGWINY-DXTOWSMRSA-N |
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wwPDB Information |
Atom count
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59 (40 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2021-05-11
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Last modified at
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2022-05-27
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Status
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Released
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Obsoleted
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Not Assigned
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