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- ChemComp-HUF: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: HUF
NameName: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[5-methanoyl-7,8-dimethyl-2,4-bis(oxidanylidene)-1H-benzo[g]pteridin-10-yl]-2,3,4- ...Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[5-methanoyl-7,8-dimethyl-2,4-bis(oxidanylidene)-1H-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate

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Chemical information

Composition
Formula: C28H35N9O16P2 / Number of atoms: 90 / Formula weight: 815.576 / Formal charge: 0
Others

7e0g

Type: non-polymer / PDB classification: HETAIN / Three letter code: HUF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7E0G
History
Create componentFeb 2, 2021
Initial releaseMar 24, 2021
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

CACTVS 3.385Cc1cc2N(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)C6=C(N(C=O)c2cc1C)C(=O)NC(=O)N6
OpenEye OEToolkits 2.0.7Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C=O

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SMILES CANONICAL

CACTVS 3.385Cc1cc2N(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)C6=C(N(C=O)c2cc1C)C(=O)NC(=O)N6
OpenEye OEToolkits 2.0.7Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C=O

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InChI

InChI 1.03InChI=1S/C28H35N9O16P2/c1-11-3-13-14(4-12(11)2)37(10-38)19-25(33-28(45)34-26(19)44)35(13)5-15(39)20(41)16(40)6-50-54(46,47)53-55(48,49)51-7-17-21(42)22(43)27(52-17)36-9-32-18-23(29)30-8-31-24(18)36/h3-4,8-10,15-17,20-22,27,39-43H,5-7H2,1-2H3,(H,46,47)(H,48,49)(H2,29,30,31)(H2,33,34,44,45)/t15-,16+,17+,20-,21+,22+,27+/m0/s1

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InChIKey

InChI 1.03KZQASMOVHMAAKH-MZWSMYJRSA-N

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PDB entries

Showing all 6 items

PDB-7e0g:
Crystal structure of Lysine Specific Demethylase 1 (LSD1) with TAK-418, FAD-adduct

PDB-7ndw:
ThyX-FADH2 soaked with 20 mM Formaldehyde

PDB-7ndz:
ThyX reconstituted with N5-carbinolamine flavin

PDB-8fdv:
LSD1-CoREST in complex N-formyl FAD and SNAG peptide

PDB-8uni:
LSD1-CoREST with N-formyl-FAD in complex with H3K4M histone tail

PDB-8uom:
LSD1-CoREST with N-formyl-FAD in complex with H3dimeK4 histone tail

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