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- ChemComp-5J8: [[(2R,3S,4R,5R)-5-(5-aminocarbonyl-3,4-dihydro-2H-pyridin-1-yl)-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5J8
NameName: [[(2R,3S,4R,5R)-5-(5-aminocarbonyl-3,4-dihydro-2H-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2- ...Name: [[(2R,3S,4R,5R)-5-(5-aminocarbonyl-3,4-dihydro-2H-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate

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Chemical information

Composition
Formula: C21H32N7O17P3 / Number of atoms: 80 / Formula weight: 747.437 / Formal charge: 0
Others

5dxy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5J8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DXY
History
Create componentSep 30, 2015
Initial releaseOct 5, 2016
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 3.385NC(=O)C1=CN(CCC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5CCCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)C1=CN(CCC1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5CCCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N

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InChI

InChI 1.03InChI=1S/C21H32N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h4,7-8,10-11,13-16,20-21,29-31H,1-3,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

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InChIKey

InChI 1.03XBYZUJOLVDCGQT-NNYOXOHSSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.9.2[[(2R,3S,4R,5R)-5-(5-aminocarbonyl-3,4-dihydro-2H-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate

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PDB entries

Showing all 6 items

PDB-5dxy:
Crystal structure of Dbr2

PDB-8qmx:
OPR3 wildtype in complex with NADPH4

PDB-8qnk:
OPR3 variant R283D in complex with NADPH4

PDB-8qnm:
OPR3 with redesigned Loop 6 (9aa) in complex with NADPH4

PDB-8qny:
OPR3 variant with redesigned loop 6 (8aa) in complex with NADPH4

PDB-8qo7:
OPR3 variant R283E in complex with NADPH4

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