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- ChemComp-6V0: [[(2~{R},3~{S},4~{R},5~{R})-5-(5-aminocarbonyl-2~{H}-pyridin-1-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6V0
NameName: [[(2~{R},3~{S},4~{R},5~{R})-5-(5-aminocarbonyl-2~{H}-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl) ...Name: [[(2~{R},3~{S},4~{R},5~{R})-5-(5-aminocarbonyl-2~{H}-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Synonyms: 6DHNAD

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Chemical information

Composition
Formula: C21H29N7O14P2 / Number of atoms: 73 / Formula weight: 665.441 / Formal charge: 0
Others

5kka

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6V0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KKA
History
Create componentJun 30, 2016
Initial releaseNov 2, 2016
Modify synonymsMar 1, 2021
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(CC=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 2.0.5c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5CC=CC(=C5)C(=O)N)O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)C1=CN(CC=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 2.0.5c1nc(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)N5CC=CC(=C5)C(=O)N)O)O)O)O)N

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InChI

InChI 1.03InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-2,4,7-8,10-11,13-16,20-21,29-32H,3,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

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InChIKey

InChI 1.03QVQHBKNZCMZBKP-NNYOXOHSSA-N

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PDB entries

Showing all 4 items

PDB-5kka:
E. coli malate dehydrogenase with the inhibitor 6DHNAD

PDB-5kkc:
l-lactate dehydrogenase from rabbit muscle with the inhibitor 6DHNAD

PDB-9dq7:
Borrelia burgdorferi LDH with NADH, oxamate and FBS

PDB-9dq9:
Borrelia burgdorferi LDH with NADH and oxamate

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