FAB

FLAVIN-ADENINE DINUCLEOTIDE-N5-ISOBUTYL KETONE

Created:	1999-07-08
Last modified:	2012-01-05

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3 entries where FAB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	97
Chiral Atom Count	8
Bond Count	102
Aromatic Bond Count	16

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Chemical Component Summary
Name	FLAVIN-ADENINE DINUCLEOTIDE-N5-ISOBUTYL KETONE
Systematic Name (OpenEye OEToolkits)	[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4S)-5-[7,8-dimethyl-5-(2-methylpropanoyl)-2,4-dioxo-benzo[g]pteridin-5-ium-10-yl]-2,3,4-trihydroxy-pentyl] phosphate
Formula	C₃₁ H₃₉ N₉ O₁₆ P₂
Molecular Weight	855.64
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)C(=O)[N+]1=C2C(=O)NC(=O)N=C2N(C[CH](O)[CH](O)[CH](O)CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)c6cc(C)c(C)cc16
SMILES	OpenEye OEToolkits	1.7.5	Cc1cc2c(cc1C)[N+](=C3C(=O)NC(=O)N=C3N2CC(C(C(COP(=O)([O-])OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)C(=O)C(C)C
Canonical SMILES	CACTVS	3.385	CC(C)C(=O)[N+]1=C2C(=O)NC(=O)N=C2N(C[C@H](O)[C@H](O)[C@H](O)CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)c6cc(C)c(C)cc16
Canonical SMILES	OpenEye OEToolkits	1.7.5	Cc1cc2c(cc1C)[N+](=C3C(=O)NC(=O)N=C3N2C[C@@H]([C@@H]([C@@H](COP(=O)([O-])O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O)C(=O)C(C)C
InChI	InChI	1.03	InChI=1S/C31H39N9O16P2/c1-12(2)29(47)40-16-6-14(4)13(3)5-15(16)38(27-21(40)28(46)37-31(48)36-27)7-17(41)22(43)18(42)8-53-57(49,50)56-58(51,52)54-9-19-23(44)24(45)30(55-19)39-11-35-20-25(32)33-10-34-26(20)39/h5-6,10-12,17-19,22-24,30,41-45H,7-9H2,1-4H3,(H4-,32,33,34,37,46,48,49,50,51,52)/t17-,18+,19+,22-,23+,24+,30+/m0/s1
InChIKey	InChI	1.03	VVZGWZAMSAFRNS-UYOVOMPXSA-N

Drug Info: DrugBank

DrugBank ID	DB03531
Name	Flavin-adenine dinucleotide-N5-isobutyl ketone
Groups	experimental
Synonyms	Flavin-adenine dinucleotide-N5-isobutyl ketone

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
D-amino-acid oxidase	MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAG...	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