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- ChemComp-FA9: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrof... -

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Basic information

EntryDatabase: PDB chemical components / ID: FA9
NameName: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(3R,3aS,7aR)-10,11-dimethyl-1,4,6-trioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e] ...Name: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(3R,3aS,7aR)-10,11-dimethyl-1,4,6-trioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate

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Chemical information

Composition
Formula: C36H43N9O16P2 / Number of atoms: 106 / Formula weight: 919.725 / Formal charge: 0
Others

4guu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FA9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GUU
History
Create componentMar 30, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Other modificationMar 19, 2013
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C4N2c1cc(c(cc1N(C5NC(=O)NC(=O)C25C(c3ccccc3)C4)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC8OC(n7cnc6c(ncnc67)N)C(O)C8O)C)C
CACTVS 3.370Cc1cc2N(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)NC(=O)[C]67[CH](CC(=O)N7c2cc1C)c8ccccc8
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N3C(=O)CC(C34C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O)NC(=O)NC4=O)c8ccccc8

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SMILES CANONICAL

CACTVS 3.370Cc1cc2N(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)NC(=O)[C@]67[C@H](CC(=O)N7c2cc1C)c8ccccc8
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N3C(=O)CC([C@@]34[C@@H](N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)O)NC(=O)NC4=O)c8ccccc8

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InChI

InChI 1.03InChI=1S/C36H43N9O16P2/c1-16-8-20-21(9-17(16)2)45-25(48)10-19(18-6-4-3-5-7-18)36(45)33(41-35(53)42-34(36)52)43(20)11-22(46)27(49)23(47)12-58-62(54,55)61-63(56,57)59-13-24-28(50)29(51)32(60-24)44-15-40-26-30(37)38-14-39-31(26)44/h3-9,14-15,19,22-24,27-29,32-33,46-47,49-51H,10-13H2,1-2H3,(H,54,55)(H,56,57)(H2,37,38,39)(H2,41,42,52,53)/t19-,22+,23-,24-,27+,28-,29-,32-,33-,36+/m1/s1

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InChIKey

InChI 1.03QWOOVYWBGZGGNV-ITRBMUPBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(3R,3aS,7aR)-10,11-dimethyl-1,4,6-trioxo-3-phenyl-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-4guu:
Crystal structure of LSD2-NPAC with tranylcypromine

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