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ACP : Summary
Code
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ACP
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One-letter code
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X
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Molecule name
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PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER
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Synonyms
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ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
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Systematic names
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Formula
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C11 H18 N5 O12 P3
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Formal charge
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0
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Molecular weight
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505.208 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
SMILES
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CACTVS |
3.341 |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N |
Canonical SMILES
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CACTVS |
3.341 |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N |
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IUPAC InChI | InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1 |
IUPAC InChI key | UFZTZBNSLXELAL-IOSLPCCCSA-N |
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wwPDB Information |
Atom count
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49 (31 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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1999-07-08
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Last modified at
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2021-03-13
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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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