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Basic information

EntryDatabase: PDB chemical components / ID: FSH

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Chemical information

Composition
Formula: C27H35N9O16P2 / Number of atoms: 89 / Formula weight: 803.565 / Formal charge: 0
Others

3d2h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FSH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D2H
History
Create componentJun 4, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C1NC(=O)NC13Nc2cc(c(cc2N(C3=O)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
CACTVS 3.341Cc1cc2N[C]3(NC(=O)NC3=O)C(=O)N(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 1.5.0Cc1cc2c(cc1C)N(C(=O)C3(N2)C(=O)NC(=O)N3)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 3.341Cc1cc2N[C@]3(NC(=O)NC3=O)C(=O)N(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 1.5.0Cc1cc2c(cc1C)N(C(=O)[C@@]3(N2)C(=O)NC(=O)N3)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/C27H35N9O16P2/c1-10-3-12-13(4-11(10)2)35(25(43)27(33-12)24(42)32-26(44)34-27)5-14(37)18(39)15(38)6-49-53(45,46)52-54(47,48)50-7-16-19(40)20(41)23(51-16)36-9-31-17-21(28)29-8-30-22(17)36/h3-4,8-9,14-16,18-20,23,33,37-41H,5-7H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H2,32,34,42,44)/t14-,15+,16+,18-,19+,20+,23+,27+/m0/s1

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InChIKey

InChI 1.03HUPQKJNMCVRMPP-QUWWARRSSA-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-[(4R)-6',7'-dimethyl-2,3',5-trioxo-1'H-spiro[imidazolidine-4,2'-quinoxalin]-4'(3'H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits 1.5.0[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4S)-5-[(3R)-6,7-dimethyl-2,2',5'-trioxo-spiro[4H-quinoxaline-3,4'-imidazolidine]-1-yl]-2,3,4-trihydroxy-pentyl] hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-3d2h:
Structure of berberine bridge enzyme from Eschscholzia californica, monoclinic crystal form

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