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- ChemComp-FA8: [[(2R,3S,4S)-5-[(4AS)-7,8-DIMETHYL-2,4-DIOXO-4A,5-DIHYDROBENZO[G]... -

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Basic information

EntryDatabase: PDB chemical components / ID: FA8
NameName: [[(2R,3S,4S)-5-[(4as)-7,8-dimethyl-2,4-dioxo-4A,5-dihydrobenzo[G]pteridin-10-yl]-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl] ...Name: [[(2R,3S,4S)-5-[(4as)-7,8-dimethyl-2,4-dioxo-4A,5-dihydrobenzo[G]pteridin-10-yl]-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate

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Chemical information

Composition
Formula: C27H35N9O15P2 / Number of atoms: 88 / Formula weight: 787.566 / Formal charge: 0
Others

2xcg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FA8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XCG
History
Create componentApr 23, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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)N=C3N(c1cc(c(cc1NC23)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O
CACTVS 3.352Cc1cc2N[CH]3C(=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)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.6.1Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.352Cc1cc2N[C@@H]3C(=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)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.6.1Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@H]3N2)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)n5cnc6c5ncnc6N)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C27H35N9O15P2/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/h3-4,8-9,14-16,18-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,18-,19-,20+,21+,26+/m0/s1

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InChIKey

InChI 1.03SDBHOOIZTSVSKT-LDVRFEIFSA-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-[(4aS)-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits 1.6.1[[(2R,3S,4S)-5-[(4aS)-7,8-dimethyl-2,4-dioxo-4a,5-dihydrobenzo[g]pteridin-10-yl]-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate

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PDB entries

Showing all 4 items

PDB-2xcg:
Tranylcypromine-inhibited human monoamine oxidase B in complex with 2- (2-benzofuranyl)-2-imidazoline

PDB-2xfo:
tranylcypromine-inhibited human monoamine oxidase B Ile199Ala mutant in complex with 2-(2-benzofuranyl)-2-imidazoline

PDB-2xfu:
Human monoamine oxidase B with tranylcypromine

PDB-7xw8:
Crystal structure of Lysine Specific Demethylase 1 (LSD1) with TAK-418 distomer, FAD-adduct

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