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- ChemComp-62F: [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidany... -

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Basic information

EntryDatabase: PDB chemical components / ID: 62F
NameName: [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5- ...Name: [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-7,8-dimethyl-2,4-bis(oxidanyl)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate

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Chemical information

Composition
Formula: C33H45N9O20P2 / Number of atoms: 109 / Formula weight: 949.706 / Formal charge: 0
Others

5hhf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 62F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HHF
History
Create componentJan 15, 2016
Initial releaseFeb 17, 2016
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

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)c6nc(O)nc(O)c6N([CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)c2cc1C
OpenEye OEToolkits 2.0.4Cc1cc2c(cc1C)N(c3c(nc(nc3O)O)N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)C7C(C(C(C(O7)CO)O)O)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)c6nc(O)nc(O)c6N([C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)c2cc1C
OpenEye OEToolkits 2.0.4Cc1cc2c(cc1C)N(c3c(nc(nc3O)O)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)[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C33H45N9O20P2/c1-11-3-13-14(4-12(11)2)42(32-26(51)24(49)22(47)17(6-43)60-32)20-29(38-33(53)39-30(20)52)40(13)5-15(44)21(46)16(45)7-58-63(54,55)62-64(56,57)59-8-18-23(48)25(50)31(61-18)41-10-37-19-27(34)35-9-36-28(19)41/h3-4,9-10,15-18,21-26,31-32,43-51H,5-8H2,1-2H3,(H,54,55)(H,56,57)(H2,34,35,36)(H2,38,39,52,53)/t15-,16+,17+,18+,21-,22-,23+,24-,25+,26+,31+,32+/m0/s1

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InChIKey

InChI 1.03KSCHBBHODWJJRH-MORZIXKLSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-7,8-dimethyl-2,4-bis(oxidanyl)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-5hhf:
Crystal structure of Aspergillus fumigatus UDP-Galactopyranose mutase mutant H63A with covalent FAD-Galactopyranose and bound UDP

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