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7MC : Summary
Code
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7MC
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One-letter code
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X
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Molecule name
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5'-O-[(R)-[(N-acetyl-L-alpha-aspartyl)amino](3-aminopropoxy)phosphoryl]adenosine
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Systematic names
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Formula
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C19 H29 N8 O10 P
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Formal charge
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0
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Molecular weight
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560.455 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)CC(NC(=O)C)C(=O)NP(=O)(OCCCN)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
SMILES
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CACTVS |
3.370 |
CC(=O)N[CH](CC(O)=O)C(=O)N[P](=O)(OCCCN)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(=O)NC(CC(=O)O)C(=O)NP(=O)(OCCCN)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
Canonical SMILES
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CACTVS |
3.370 |
CC(=O)N[C@@H](CC(O)=O)C(=O)N[P@@](=O)(OCCCN)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(=O)N[C@@H](CC(=O)O)C(=O)N[P@@](=O)(OCCCN)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
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IUPAC InChI | InChI=1S/C19H29N8O10P/c1-9(28)25-10(5-12(29)30)18(33)26-38(34,35-4-2-3-20)36-6-11-14(31)15(32)19(37-11)27-8-24-13-16(21)22-7-23-17(13)27/h7-8,10-11,14-15,19,31-32H,2-6,20H2,1H3,(H,25,28)(H,29,30)(H2,21,22,23)(H,26,33,34)/t10-,11+,14+,15+,19+,38+/m0/s1 |
IUPAC InChI key | VQAWDXQIQSFFEO-HRINIYQMSA-N |
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wwPDB Information |
Atom count
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67 (38 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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2011-04-18
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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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