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- ChemComp-FCG: (N5,C4A)-(ALPHA-HYDROXY-PROPANO)-3,4,4A,5-TETRAHYDRO-FLAVIN-ADENI... -

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Basic information

EntryDatabase: PDB chemical components / ID: FCG
NameName: (N5,C4A)-(alpha-hydroxy-propano)-3,4,4A,5-tetrahydro-flavin-adenine dinucleotide

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Chemical information

Composition
Formula: C30H43N9O16P2 / Number of atoms: 100 / Formula weight: 847.661 / Formal charge: 0
Others

2a89

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FCG / Model coordinates PDB-ID: 2A89
History
Create componentJan 5, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C2NC(O)C73N(c1cc(c(cc1N(C3N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C)C(O)CC7
CACTVS 3.341Cc1cc2N(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)[CH]6NC(=O)N[CH](O)[C]67CC[CH](O)N7c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N3C(CCC34C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O)NC(=O)NC4O)O

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SMILES CANONICAL

CACTVS 3.341Cc1cc2N(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)[C@@H]6NC(=O)N[C@H](O)[C@]67CC[C@@H](O)N7c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)[N@]3[C@@H](CC[C@@]34C(N2C[C@@H]([C@@H]([C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)O)NC(=O)NC4O)O

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InChI

InChI 1.03InChI=1S/C30H43N9O16P2/c1-12-5-14-15(6-13(12)2)39-19(42)3-4-30(39)27(35-29(47)36-28(30)46)37(14)7-16(40)21(43)17(41)8-52-56(48,49)55-57(50,51)53-9-18-22(44)23(45)26(54-18)38-11-34-20-24(31)32-10-33-25(20)38/h5-6,10-11,16-19,21-23,26-28,40-46H,3-4,7-9H2,1-2H3,(H,48,49)(H,50,51)(H2,31,32,33)(H2,35,36,47)/t16-,17+,18+,19+,21-,22+,23+,26+,27-,28+,30-/m0/s1

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InChIKey

InChI 1.03JIPQJEPHOHUOJG-VWUOBWNNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3aS,4R,7aS)-1,4-dihydroxy-10,11-dimethyl-6-oxo-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)

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PDB entries

Showing all 1 items

PDB-2a89:
Monomeric Sarcosine Oxidase: Structure of a covalently flavinylated amine oxidizing enzyme

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