PRD_002431

Cyclic tetraadenosine monophosphate (cA4)

Created:2022-10-04
Last modified:  2023-07-03

PRD_002431 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 8B0R.

Chemical Details

Formal Charge0
Atom Count136
Chiral Atom Count16
Bond Count148
Aromatic Bond Count40

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Chemical Component Summary

NameCyclic tetraadenosine monophosphate (cA4)
FormulaC40 H48 N20 O24 P4
Molecular Weight1,316.824
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]6[CH](O)[CH](O[CH]6CO[P](O)(=O)O[CH]7[CH](O)[CH](O[CH]7CO[P](O)(=O)O[CH]4[CH]3O)n8cnc9c(N)ncnc89)n%10cnc%11c(N)ncnc%10%11)n%12cnc%13c(N)ncnc%12%13
SMILESOpenEye OEToolkits2.0.7c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(OC6C(COP(=O)(OC7C(COP(=O)(O4)O)OC(C7O)n8cnc9c8ncnc9N)O)OC(C6O)n1cnc2c1ncnc2N)O)OC(C5O)n1cnc2c1ncnc2N)O)O)N
Canonical SMILESCACTVS3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]6[C@@H](O)[C@@H](O[C@@H]6CO[P](O)(=O)O[C@H]7[C@@H](O)[C@@H](O[C@@H]7CO[P](O)(=O)O[C@H]4[C@H]3O)n8cnc9c(N)ncnc89)n%10cnc%11c(N)ncnc%10%11)n%12cnc%13c(N)ncnc%12%13
Canonical SMILESOpenEye OEToolkits2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O[C@@H]5[C@@H](COP(=O)(O[C@@H]6[C@@H](COP(=O)(O[C@@H]7[C@@H](COP(=O)(O4)O)O[C@H]([C@@H]7O)n8cnc9c8ncnc9N)O)O[C@H]([C@@H]6O)n1cnc2c1ncnc2N)O)O[C@H]([C@@H]5O)n1cnc2c1ncnc2N)O)O)N
InChIInChI1.06 InChI=1S/C40H48N20O24P4/c41-29-17-33(49-5-45-29)57(9-53-17)37-21(61)25-13(77-37)1-73-85(65,66)82-26-14(78-38(22(26)62)58-10-54-18-30(42)46-6-50-34(18)58)2-75-87(69,70)84-28-16(80-40(24(28)64)60-12-56-20-32(44)48-8-52-36(20)60)4-76-88(71,72)83-27-15(3-74-86(67,68)81-25)79-39(23(27)63)59-11-55-19-31(43)47-7-51-35(19)59/h5-16,21-28,37-40,61-64H,1-4H2,(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H2,41,45,49)(H2,42,46,50)(H2,43,47,51)(H2,44,48,52)/t13-,14-,15-,16-,21-,22-,23-,24-,25-,26-,27-,28-,37-,38-,39-,40-/m1/s1
InChIKeyInChI1.06 MIALYWQLJTUJBG-HKIDEBSPSA-N

Related Resource References

Resource NameReference
PubChem 135563794