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- ChemComp-JPO: [(2R,3S,4R,5R)-5-(6-azanyl-2-chloranyl-purin-9-yl)-3,4-bis(oxidan... -

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Basic information

EntryDatabase: PDB chemical components / ID: JPO
NameName: [(2R,3S,4R,5R)-5-(6-azanyl-2-chloranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-(2-azanylethanoyl)sulfamate

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Chemical information

Composition
Formula: C12H16ClN7O7S / Number of atoms: 44 / Formula weight: 437.816 / Formal charge: 0
Others

7yse

Type: non-polymer / PDB classification: HETAIN / Three letter code: JPO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7YSE
History
Create componentAug 25, 2022
Initial releaseFeb 1, 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 3.385NCC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(Cl)nc23
OpenEye OEToolkits 2.0.7c1nc2c(nc(nc2n1C3C(C(C(O3)COS(=O)(=O)NC(=O)CN)O)O)Cl)N

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SMILES CANONICAL

CACTVS 3.385NCC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(Cl)nc23
OpenEye OEToolkits 2.0.7c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)CN)O)O)Cl)N

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InChI

InChI 1.06InChI=1S/C12H16ClN7O7S/c13-12-17-9(15)6-10(18-12)20(3-16-6)11-8(23)7(22)4(27-11)2-26-28(24,25)19-5(21)1-14/h3-4,7-8,11,22-23H,1-2,14H2,(H,19,21)(H2,15,17,18)/t4-,7-,8-,11-/m1/s1

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InChIKey

InChI 1.06GSOIQTQOUNQJFI-TZQXKBMNSA-N

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PDB entries

Showing all 1 items

PDB-7yse:
Crystal structure of E. coli heterotetrameric GlyRS in complex with tRNA

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