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- ChemComp-2QR: (2R,3R,4S,5S)-3,4-dihydroxy-5-[({3-hydroxy-2-methyl-5-[(phosphono... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2QR
NameName: (2R,3R,4S,5S)-3,4-dihydroxy-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]tetrahydro-2H-pyr
Synonyms: PLP-UDP-Ara4N

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Chemical information

Composition
Formula: C22H33N4O20P3 / Number of atoms: 82 / Formula weight: 766.434 / Formal charge: 0
Others

4oca

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2QR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OCA
History
Create componentJan 9, 2014
Initial releaseMar 12, 2014
Modify synonymsJun 5, 2020
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=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC4OCC(NCc3c(cnc(c3O)C)COP(=O)(O)O)C(O)C4O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN[CH]2CO[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=O)NC4=O)[CH](O)[CH]2O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC2COC(C(C2O)O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN[C@H]2CO[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@H](O)[C@H]2O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H]2CO[C@@H]([C@@H]([C@H]2O)O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O

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InChI

InChI 1.03InChI=1S/C22H33N4O20P3/c1-9-15(28)11(10(4-23-9)6-42-47(34,35)36)5-24-12-7-41-21(19(32)16(12)29)45-49(39,40)46-48(37,38)43-8-13-17(30)18(31)20(44-13)26-3-2-14(27)25-22(26)33/h2-4,12-13,16-21,24,28-32H,5-8H2,1H3,(H,37,38)(H,39,40)(H,25,27,33)(H2,34,35,36)/t12-,13+,16-,17+,18+,19+,20+,21+/m0/s1

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InChIKey

InChI 1.03SNDXWZNPMTZYQI-LLAQWDROSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R,4S,5S)-3,4-dihydroxy-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]tetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits 1.7.6[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4S,5S)-5-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3,4-bis(oxidanyl)oxan-2-yl] hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4oca:
Cryatal structure of ArnB K188A complexted with PLP and UDP-Ara4N

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