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- ChemComp-5CI: 8-bromo-5'-{[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]amino... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5CI
NameName: 8-bromo-5'-{[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]amino}-5'-deoxyadenosine

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Chemical information

Composition
Formula: C16H19BrN6O9 / Number of atoms: 51 / Formula weight: 519.261 / Formal charge: 0
Others

3v8n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5CI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3V8N
History
Create componentJan 6, 2012
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

ACDLabs 12.01O=C(O)CC(O)(C(=O)NCC3OC(n2c(Br)nc1c(ncnc12)N)C(O)C3O)CC(=O)O
CACTVS 3.370Nc1ncnc2n([CH]3O[CH](CNC(=O)C(O)(CC(O)=O)CC(O)=O)[CH](O)[CH]3O)c(Br)nc12
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)CNC(=O)C(CC(=O)O)(CC(=O)O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.370Nc1ncnc2n([C@@H]3O[C@H](CNC(=O)C(O)(CC(O)=O)CC(O)=O)[C@@H](O)[C@H]3O)c(Br)nc12
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)CNC(=O)C(CC(=O)O)(CC(=O)O)O)O)O)N

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InChI

InChI 1.03InChI=1S/C16H19BrN6O9/c17-15-22-8-11(18)20-4-21-12(8)23(15)13-10(29)9(28)5(32-13)3-19-14(30)16(31,1-6(24)25)2-7(26)27/h4-5,9-10,13,28-29,31H,1-3H2,(H,19,30)(H,24,25)(H,26,27)(H2,18,20,21)/t5-,9-,10-,13-/m1/s1

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InChIKey

InChI 1.03QQTQAKWRRPPHOE-MSTPSEHLSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-bromo-5'-{[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]amino}-5'-deoxyadenosine
OpenEye OEToolkits 1.7.63-[[(2R,3S,4R,5R)-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylcarbamoyl]-3-oxidanyl-pentanedioic acid

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PDB entries

Showing all 1 items

PDB-3v8n:
Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with 8-bromo-5'-amino-5'-deoxyadenosine, reacted with a citrate molecule in N site

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