JQZ

prFMN cofactor and phenylpropiolic acid

Created: 2019-03-21
Last modified:  2019-08-28

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Chemical Details

Formal Charge0
Atom Count82
Chiral Atom Count4
Bond Count87
Aromatic Bond Count17
2D diagram of JQZ
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Chemical Component Summary

NameprFMN cofactor and phenylpropiolic acid
FormulaC31 H36 N4 O11 P
Molecular Weight671.612
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1cc2c3c(c1C)C(C)(C)C[CH]4C(=C(c5ccccc5)[c]6(C(=O)NC(=O)Nc6[n]2C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)[n]34)C(O)=O
SMILESOpenEye OEToolkits2.0.7CC1=CC2=[N](C3=C4(C(=C(C5[N]4=C2C(=C1C)C(C5)(C)C)C(=O)O)c6ccccc6)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)O)O)O)O
Canonical SMILESCACTVS3.385 Cc1cc2c3c(c1C)C(C)(C)C[C@H]4C(=C(c5ccccc5)[c]6(C(=O)NC(=O)Nc6[n]2C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)[n]34)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC1=CC2=[N](C3=C4(C(=C([C@H]5[N]4=C2C(=C1C)C(C5)(C)C)C(=O)O)c6ccccc6)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
InChIInChI1.03 InChI=1S/C31H36N4O11P/c1-14-10-17-24-22(15(14)2)30(3,4)11-18-21(26(39)40)23(16-8-6-5-7-9-16)31(35(18)24)27(32-29(42)33-28(31)41)34(17)12-19(36)25(38)20(37)13-46-47(43,44)45/h5-10,18-20,25,36-38H,11-13H2,1-4H3,(H,39,40)(H2,43,44,45)(H2,32,33,41,42)/t18-,19-,20+,25-/m0/s1
InChIKeyInChI1.03 ADKLHBNMILEONB-KSYXXAMZSA-N

Related Resource References

Resource NameReference
PubChem 138857928