FAE

FLAVIN-N7 PROTONATED-ADENINE DINUCLEOTIDE

Created:	2002-10-16
Last modified:	2011-06-04

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4 entries where FAE is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	87
Chiral Atom Count	7
Bond Count	92
Aromatic Bond Count	16

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Chemical Component Summary
Name	FLAVIN-N7 PROTONATED-ADENINE DINUCLEOTIDE
Systematic Name (OpenEye OEToolkits)	[[(2R,3S,4R,5R)-5-(6-azanylpurin-7-ium-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] hydrogen phosphate
Formula	C₂₇ H₃₄ N₉ O₁₅ P₂
Molecular Weight	786.558
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5c[nH+]c4c(ncnc45)N)C(O)C6O)C)C
SMILES	CACTVS	3.370	Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5c[nH+]c6c(N)ncnc56)c2cc1C
SMILES	OpenEye OEToolkits	1.7.0	Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5c[nH+]c6c5ncnc6N)O)O)O)O)O
Canonical SMILES	CACTVS	3.370	Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[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)n5c[nH+]c6c(N)ncnc56)c2cc1C
Canonical SMILES	OpenEye OEToolkits	1.7.0	Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5c[nH+]c6c5ncnc6N)O)O)O)O)O
InChI	InChI	1.03	InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/p+1/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKey	InChI	1.03	VWWQXMAJTJZDQX-UYBVJOGSSA-O

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB02332
Name	Flavin-N7 protonated-adenine dinucleotide
Groups	experimental
Synonyms	Flavin-N7 protonated-adenine dinucleotide

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Cholesterol oxidase	MTAQQHLSRRRMLGMAAFGAAALAGGTTIAAPRAAAAAKSAADNGGYVPA...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682