ChemComp-6NQ: 2'-Bromo-2'-deoxyadenosine 5'-[beta,gamma-imide]triphosphoric acid

Basic information

• Entry: Database: PDB chemical components / ID: 6NQ
• Name: Name: 2'-Bromo-2'-deoxyadenosine 5'-[beta,gamma-imide]triphosphoric acid

Chemical information

Composition

Formula: C₁₀H₁₆BrN₆O₁₁P₃ / Number of atoms: 47 / Formula weight: 569.093 / Formal charge: 0

Others

5jvl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6NQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JVL

History

Create component	May 11, 2016
Initial release	Apr 5, 2017

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Details

SMILES

• ACDLabs 12.01: c12c(c(N)ncn1)ncn2C3OC(COP(=O)(O)OP(O)(NP(O)(O)=O)=O)C(C3Br)O
• CACTVS 3.385: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3Br
• OpenEye OEToolkits 2.0.4: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)Br)N

SMILES CANONICAL

• CACTVS 3.385: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3Br
• OpenEye OEToolkits 2.0.4: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)Br)N

InChI

• InChI 1.03: InChI=1S/C10H16BrN6O11P3/c11-5-7(18)4(1-26-31(24,25)28-30(22,23)16-29(19,20)21)27-10(5)17-3-15-6-8(12)13-2-14-9(6)17/h2-5,7,10,18H,1H2,(H,24,25)(H2,12,13,14)(H4,16,19,20,21,22,23)/t4-,5-,7-,10-/m1/s1

InChIKey

• InChI 1.03: GLCRVGHVCJLAHS-QYYRPYCUSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 2'-bromo-2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]adenosine
• OpenEye OEToolkits 2.0.4: [[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-bromanyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid

PDB entries

Showing all 2 items

PDB-5jvl:
C4-type pyruvate phospate dikinase: nucleotide binding domain with bound ATP analogue

PDB-5jvn:
C3-type pyruvate phosphate dikinase: intermediate state of the central domain in the swiveling mechanism