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VMS : Summary
Code
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VMS
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One-letter code
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X
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Molecule name
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5'O-[N-(L-VALYL)SULPHAMOYL]ADENOSINE
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Systematic names
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Formula
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C15 H23 N7 O7 S
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Formal charge
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0
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Molecular weight
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445.451 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C(C)C |
SMILES
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CACTVS |
3.341 |
CC(C)[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)C(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N |
Canonical SMILES
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CACTVS |
3.341 |
CC(C)[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N |
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IUPAC InChI | InChI=1S/C15H23N7O7S/c1-6(2)8(16)14(25)21-30(26,27)28-3-7-10(23)11(24)15(29-7)22-5-20-9-12(17)18-4-19-13(9)22/h4-8,10-11,15,23-24H,3,16H2,1-2H3,(H,21,25)(H2,17,18,19)/t7-,8+,10-,11-,15-/m1/s1 |
IUPAC InChI key | TXCZGHBHNXNXMA-CYUGOOACSA-N |
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wwPDB Information |
Atom count
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53 (30 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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L-PEPTIDE LINKING
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Type code
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ATOMP
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Is modified
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Yes
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Standard parent
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UNK
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Defined at
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2004-06-09
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Last modified at
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2011-06-04
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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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