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- ChemComp-FB0: (2R,3S,4S)-5-({[(acetylcarbamoyl)amino]methyl}[(3S,4R)-6-amino-3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: FB0
NameName: (2R,3S,4S)-5-({[(acetylcarbamoyl)amino]methyl}[(3S,4R)-6-amino-3,4-dimethylhexyl]amino)-2,3,4-trihydroxypentyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl ...Name: (2R,3S,4S)-5-({[(acetylcarbamoyl)amino]methyl}[(3S,4R)-6-amino-3,4-dimethylhexyl]amino)-2,3,4-trihydroxypentyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

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Chemical information

Composition
Formula: C27H49N9O15P2 / Number of atoms: 102 / Formula weight: 801.677 / Formal charge: 0
Others

3nn6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FB0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NN6
History
Create componentAug 13, 2010
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 12.01O=C(NC(=O)NCN(CCC(C)C(C)CCN)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C
CACTVS 3.370C[CH](CCN)[CH](C)CCN(CNC(=O)NC(C)=O)C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.0CC(CCN)C(C)CCN(CC(C(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O)O)O)CNC(=O)NC(=O)C

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SMILES CANONICAL

CACTVS 3.370C[C@H](CCN)[C@@H](C)CCN(CNC(=O)NC(C)=O)C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.0C[C@H](CCN)[C@@H](C)CCN(C[C@@H]([C@@H]([C@@H](COP(=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O)O)O)CNC(=O)NC(=O)C

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InChI

InChI 1.03InChI=1S/C27H49N9O15P2/c1-14(4-6-28)15(2)5-7-35(12-33-27(43)34-16(3)37)8-17(38)21(40)18(39)9-48-52(44,45)51-53(46,47)49-10-19-22(41)23(42)26(50-19)36-13-32-20-24(29)30-11-31-25(20)36/h11,13-15,17-19,21-23,26,38-42H,4-10,12,28H2,1-3H3,(H,44,45)(H,46,47)(H2,29,30,31)(H2,33,34,37,43)/t14-,15+,17+,18-,19-,21+,22-,23-,26-/m1/s1

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InChIKey

InChI 1.03GXAQOPQBDYJNIO-CCGDWWFSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3S,4S)-5-({[(acetylcarbamoyl)amino]methyl}[(3S,4R)-6-amino-3,4-dimethylhexyl]amino)-2,3,4-trihydroxypentyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits 1.7.0[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4S)-5-[[(3S,4R)-6-azanyl-3,4-dimethyl-hexyl]-[(ethanoylcarbamoylamino)methyl]amino]-2,3,4-trihydroxy-pentyl] hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-3nn6:
Crystal structure of inhibitor-bound in active centre 6-hydroxy-L-nicotine oxidase from Arthrobacter nicotinovorans

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