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- ChemComp-KHX: (1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: KHX
NameName: (1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-26-oxa-2,4,6,9,14,17,21-heptazatetracyclo[21. ...Name: (1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-26-oxa-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3(8),4,6,9-tetraen-11-yne-18,20-dione

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Chemical information

Composition
Formula: C28H33N13O8 / Number of atoms: 82 / Formula weight: 679.644 / Formal charge: 0
Others

7zzf

Type: non-polymer / PDB classification: HETAIN / Three letter code: KHX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZZF
History
Create componentMay 25, 2022
Modify descriptorAug 22, 2022
Initial releaseJan 11, 2023
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 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CN4CCNC(=O)CC(=O)NC[CH]5O[CH]([CH](O)[CH]5O)n6c(nc7c(N)ncnc67)C#CC4)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN4CCNC(=O)CC(=O)NCC5C(C(C(O5)n6c(nc7c6ncnc7N)C#CC4)O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN4CCNC(=O)CC(=O)NC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6c(nc7c(N)ncnc67)C#CC4)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN4CCNC(=O)CC(=O)NC[C@@H]5[C@H]([C@H]([C@@H](O5)n6c(nc7c6ncnc7N)C#CC4)O)O)O)O)N

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InChI

InChI 1.06InChI=1S/C28H33N13O8/c29-23-17-25(35-9-33-23)40(11-37-17)27-21(46)20(45)13(49-27)8-39-4-1-2-14-38-18-24(30)34-10-36-26(18)41(14)28-22(47)19(44)12(48-28)7-32-16(43)6-15(42)31-3-5-39/h9-13,19-22,27-28,44-47H,3-8H2,(H,31,42)(H,32,43)(H2,29,33,35)(H2,30,34,36)/t12-,13-,19-,20-,21-,22-,27-,28-/m1/s1

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InChIKey

InChI 1.06PMOGMPCPFUCJNQ-QJYUSYPVSA-N

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PDB entries

Showing all 1 items

PDB-7zzf:
Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative

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