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- ChemComp-JQS: 5-[(Z)-(aminomethylidene)amino]-1-(5-O-phosphono-beta-D-ribofuran... -

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Basic information

EntryDatabase: PDB chemical components / ID: JQS
NameName: 5-[(Z)-(aminomethylidene)amino]-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid

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Chemical information

Composition
Formula: C10H15N4O9P / Number of atoms: 39 / Formula weight: 366.221 / Formal charge: 0
Others

6mgr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JQS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MGR
History
Create componentSep 17, 2018
Modify synonymsSep 17, 2018
Initial releaseOct 24, 2018
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

ACDLabs 12.01c2(ncn(C1C(O)C(O)C(COP(O)(O)=O)O1)c2N=[C@H]N)C(O)=O
CACTVS 3.385NC=Nc1n(cnc1C(O)=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
OpenEye OEToolkits 2.0.6c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N=CN)C(=O)O

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SMILES CANONICAL

CACTVS 3.385NC=Nc1n(cnc1C(O)=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 2.0.6c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)/N=C\N)C(=O)O

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InChI

InChI 1.03InChI=1S/C10H15N4O9P/c11-2-12-8-5(10(17)18)13-3-14(8)9-7(16)6(15)4(23-9)1-22-24(19,20)21/h2-4,6-7,9,15-16H,1H2,(H2,11,12)(H,17,18)(H2,19,20,21)/t4-,6-,7-,9-/m1/s1

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InChIKey

InChI 1.03CEVAZLJDKSQTJT-FJGDRVTGSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(Z)-(aminomethylidene)amino]-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid
OpenEye OEToolkits 2.0.65-[(~{Z})-azanylmethylideneamino]-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylic acid

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PDB entries

Showing all 2 items

PDB-6mgr:
Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Campylobacter jejuni in the complex with inhibitor Oxanosine monophosphate

PDB-6mgu:
Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Bacillus Anthracis in the complex with inhibitor Oxanosine monophosphate

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