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- ChemComp-ZNB: 2-[6-azanyl-9-[(2R,3R,4S,5R)-5-[[(azanylidene-$l^{4}-azanylidene)... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZNB
NameName: 2-[6-azanyl-9-[(2R,3R,4S,5R)-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanyl-N-[[(2R,3S,4R,5R)-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4- ...Name: 2-[6-azanyl-9-[(2R,3R,4S,5R)-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanyl-N-[[(2R,3S,4R,5R)-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]ethanamide

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Chemical information

Composition
Formula: C22H26BrN14O7S / Number of atoms: 71 / Formula weight: 710.5 / Formal charge: 1
Others

3v8p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZNB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3V8P
History
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.370Nc1ncnc2n([CH]3O[CH](CNC(=O)CSc4nc5c(N)ncnc5n4[CH]6O[CH](CN=[N]=N)[CH](O)[CH]6O)[CH](O)[CH]3O)c(Br)nc12
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(c(n2)SCC(=O)NCC3C(C(C(O3)n4c5c(c(ncn5)N)nc4Br)O)O)C6C(C(C(O6)CN=[N]=N)O)O)N

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SMILES CANONICAL

CACTVS 3.370Nc1ncnc2n([C@@H]3O[C@H](CNC(=O)CSc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CN=[N]=N)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O)c(Br)nc12
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(c(n2)SCC(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)n4c5c(c(ncn5)N)nc4Br)O)O)[C@H]6[C@@H]([C@@H]([C@H](O6)CN=[N]=N)O)O)N

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InChI

InChI 1.03InChI=1S/C22H26BrN14O7S/c23-21-33-9-15(24)28-4-30-17(9)36(21)19-13(41)11(39)6(43-19)1-27-8(38)3-45-22-34-10-16(25)29-5-31-18(10)37(22)20-14(42)12(40)7(44-20)2-32-35-26/h4-7,11-14,19-20,26,39-42H,1-3H2,(H,27,38)(H2,24,28,30)(H2,25,29,31)/t6-,7-,11-,12-,13-,14-,19-,20-/m1/s1

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InChIKey

InChI 1.03ZRLAJWSFRAMZBX-ZOUOOXKVSA-N

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PDB entries

Showing all 1 items

PDB-3v8p:
Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a new di-adenosine inhibitor formed in situ

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