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- ChemComp-HJL: [(2~{R},3~{S},4~{S})-5-[[2,5-bis(azanyl)-6-oxidanylidene-1~{H}-py... -

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Basic information

EntryDatabase: PDB chemical components / ID: HJL
NameName: [(2~{R},3~{S},4~{S})-5-[[2,5-bis(azanyl)-6-oxidanylidene-1~{H}-pyrimidin-4-yl]amino]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate

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Chemical information

Composition
Formula: C9H18N5O8P / Number of atoms: 41 / Formula weight: 355.242 / Formal charge: 0
Others

7ds1

Type: non-polymer / PDB classification: HETAIN / Three letter code: HJL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DS1
History
Create componentJan 14, 2021
Initial releaseJul 14, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / HMDB / KEGG_Ligand / Metabolights / Nikkaji / PubChem / SureChEMBL / ZINC / 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 3.385NC1=NC(=O)C(=C(NC[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)N1)N
OpenEye OEToolkits 2.0.7C(C(C(C(COP(=O)(O)O)O)O)O)NC1=C(C(=O)N=C(N1)N)N

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)C(=C(NC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)N1)N
OpenEye OEToolkits 2.0.7C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC1=C(C(=O)N=C(N1)N)N

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InChI

InChI 1.03InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/t3-,4+,6-/m0/s1

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InChIKey

InChI 1.03ACIVVGBVOVHFPQ-RPDRRWSUSA-N

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PDB entries

Showing all 1 items

PDB-7ds1:
Crystal structure of Aspergillus oryzae Rib2 deaminase in complex with DARIPP (C-terminal deletion mutant at pH 6.5)

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