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- ChemComp-XNP: Tricyclic NADPH -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: XNP
NameName: Tricyclic nadph

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Chemical information

Composition
Formula: C21H30N7O17P3 / Number of atoms: 78 / Formula weight: 745.421 / Formal charge: 0
Others

5hf2

Type: NON-POLYMER / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HF2
History
Create componentJan 7, 2016
Initial releaseJan 18, 2017
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 3.385NC(=O)C1=CN2[CH](CC1)O[CH]3[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O[P](O)(O)=O)[CH]4O)n5cnc6c(N)ncnc56)O[CH]23
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C5C(O4)N6C=C(CCC6O5)C(=O)N)O)O)OP(=O)(O)O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)C1=CN2[C@@H](CC1)O[C@@H]3[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O[P](O)(O)=O)[C@@H]4O)n5cnc6c(N)ncnc56)O[C@@H]23
OpenEye OEToolkits 2.0.4c1nc(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]5[C@@H](O4)N6C=C(CC[C@H]6O5)C(=O)N)O)O)OP(=O)(O)O)N

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InChI

InChI 1.03InChI=1S/C21H30N7O17P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(44-46(32,33)34)14(30)10(42-21)5-40-48(37,38)45-47(35,36)39-4-9-13(29)15-20(41-9)27-3-8(18(23)31)1-2-11(27)43-15/h3,6-7,9-11,13-16,20-21,29-30H,1-2,4-5H2,(H2,23,31)(H,35,36)(H,37,38)(H2,22,24,25)(H2,32,33,34)/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

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InChIKey

InChI 1.03AJKICLDTLPZSPE-MTKBYBFRSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4[[(2~{R},3~{R},3~{a}~{R},4~{a}~{R},9~{a}~{R})-7-aminocarbonyl-3-oxidanyl-3,3~{a},4~{a},5,6,9~{a}-hexahydro-2~{H}-furo[1,2][1,3]oxazolo[3,4-~{a}]pyridin-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-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-5hf0:
Staphylococcus aureus Dihydrofolate Reductase complexed with beta-NADPH, cyclic alpha-NADPH anomer and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-4'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1106)

PDB-5hf2:
Staphylococcus aureus Dihydrofolate Reductase complexed with cyclized alpha-NADPH anomer and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1175)

PDB-5ist:
Staphylococcus aureus Dihydrofolate Reductase complexed with beta-NADPH, cyclic alpha-NADPH anomer and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-4'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1106)

PDB-6nd2:
Staphylococcus aureus Dihydrofolate Reductase complexed with NADPH and 6-ETHYL-5-[(3R)-3-[2-METHOXY-5-(PYRIDIN-4-YL)PHENYL]BUT-1-YN-1-YL]PYRIMIDINE-2,4-DIAMINE (UCP1063)

PDB-6pbo:
Staphylococcus aureus Dihydrofolate reductase in complex with NADPH and UCP1232

PDB-7t7s:
R-27 in Complex with S. aureus DHFR and tricyclic-NADPH (tNADPH)

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