F42

COENZYME F420

Created:	2001-06-20
Last modified:	2012-01-05

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15 entries where F42 is found as a standalone ligand1 entries where F42 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	89
Chiral Atom Count	7
Bond Count	91
Aromatic Bond Count	16

2D diagram of F42

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Chemical Component Summary
Name	COENZYME F420
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[(4S)-5-hydroxy-4-[[(2S)-2-[hydroxy-[(2R,3S,4S)-2,3,4-trihydroxy-5-(8-hydroxy-2,4-dioxo-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxypropanoyl]amino]-5-oxo-pentanoyl]amino]pentanedioic acid
Formula	C₂₉ H₃₆ N₅ O₁₈ P
Molecular Weight	773.593
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)C(OP(=O)(O)OCC(O)C(O)C(O)CN3c1c(ccc(O)c1)C=C2C3=NC(=O)NC2=O)C)CCC(=O)O
SMILES	CACTVS	3.385	C[CH](O[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.7.5	CC(C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OCC(C(C(CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O
Canonical SMILES	CACTVS	3.385	C[C@H](O[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.5	C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)O[P@](=O)(O)OC[C@H]([C@H]([C@H](CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O
InChI	InChI	1.03	InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,16-,17-,19-,20+,23-/m0/s1
InChIKey	InChI	1.03	GEHSZWRGPHDXJO-NALJQGANSA-N

Drug Info: DrugBank

DrugBank ID	DB03913
Name	Coenzyme F420
Groups	experimental
Synonyms	Coenzyme F(420) Factor F420 Coenzyme F420 coenzyme γ-F420-2 F420 N-{N-[O-(7,8-didemethyl-8-hydroxy-5-deazariboflavin phospho)-(S)-lactyl]-γ-L-glutamyl}-L-glutamate
Categories	Biological Factors Coenzymes Enzymes and Coenzymes Flavins Heterocyclic Compounds, Fused-Ring Pigments, Biological Pteridines
CAS number	64885-97-8

Related Resource References

Resource Name	Reference
PubChem	5288176

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