P5F

N-propargylglycine-modified flavin adenine dinucleotide

Created: 2013-11-25
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count101
Chiral Atom Count7
Bond Count106
Aromatic Bond Count21
2D diagram of P5F
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Chemical Component Summary

NameN-propargylglycine-modified flavin adenine dinucleotide
Systematic Name (OpenEye OEToolkits)2-[3-[10-[(2S,3S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1H-benzo[g]pteridin-5-yl]prop-2-enylideneamino]ethanoic acid
FormulaC32 H40 N10 O17 P2
Molecular Weight898.664
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1cc2c(cc1C)n(C=CC=NCC(O)=O)c3C(=O)NC(=O)Nc3n2C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
SMILESOpenEye OEToolkits1.7.6CC1=CC2=[N](C3=C(C(=O)NC(=O)N3)[N](=C2C=C1C)C=CC=NCC(=O)O)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
Canonical SMILESCACTVS3.385 Cc1cc2c(cc1C)n(\C=C\C=NCC(O)=O)c3C(=O)NC(=O)Nc3n2C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56
Canonical SMILESOpenEye OEToolkits1.7.6 CC1=CC2=[N](C3=C(C(=O)NC(=O)N3)[N](=C2C=C1C)C=CC=NCC(=O)O)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
InChIInChI1.03 InChI=1S/C32H40N10O17P2/c1-14-6-16-17(7-15(14)2)41(29-23(30(50)39-32(51)38-29)40(16)5-3-4-34-8-21(45)46)9-18(43)24(47)19(44)10-56-60(52,53)59-61(54,55)57-11-20-25(48)26(49)31(58-20)42-13-37-22-27(33)35-12-36-28(22)42/h3-7,12-13,18-20,24-26,31,43-44,47-49H,8-11H2,1-2H3,(H,45,46)(H,52,53)(H,54,55)(H2,33,35,36)(H2,38,39,50,51)/b5-3+,34-4?/t18-,19+,20+,24-,25+,26+,31+/m0/s1
InChIKeyInChI1.03 IRSTVKNHNHEQIM-RDJFLKOLSA-N