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- ChemComp-IYP: (2R,3S)-2,3-dihydroxy-3-(1H-imidazol-5-yl)propyl dihydrogen phosphate -

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Basic information

EntryDatabase: PDB chemical components / ID: IYP
NameName: (2R,3S)-2,3-dihydroxy-3-(1H-imidazol-5-yl)propyl dihydrogen phosphate

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Chemical information

Composition
Formula: C6H11N2O6P / Number of atoms: 26 / Formula weight: 238.135 / Formal charge: 0
Others

4h06
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IYP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4H06
History
Create componentSep 18, 2012
Initial releaseAug 28, 2013
External linksUniChem / ChemSpider / Brenda / ChEBI / CompTox / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / 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 12.01O=P(O)(O)OCC(O)C(O)c1cncn1
CACTVS 3.370O[CH](CO[P](O)(O)=O)[CH](O)c1[nH]cnc1
OpenEye OEToolkits 1.7.6c1c([nH]cn1)C(C(COP(=O)(O)O)O)O

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SMILES CANONICAL

CACTVS 3.370O[C@H](CO[P](O)(O)=O)[C@@H](O)c1[nH]cnc1
OpenEye OEToolkits 1.7.6c1c([nH]cn1)[C@@H]([C@@H](COP(=O)(O)O)O)O

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InChI

InChI 1.03InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6+/m1/s1

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InChIKey

InChI 1.03HFYBTHCYPKEDQQ-RITPCOANSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-5-yl)propyl dihydrogen phosphate
OpenEye OEToolkits 1.7.6[(2R,3S)-3-(1H-imidazol-5-yl)-2,3-bis(oxidanyl)propyl] dihydrogen phosphate

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PDB entries

Showing all 4 items

PDB-4lom:
Crystal Structure of Mycobacterium tuberculosis HisB in complex with its substrate

PDB-4mu3:
The form A structure of an E21Q catalytic mutant of A. thaliana IGPD2 in complex with Mn2+ and a mixture of its substrate, 2R3S-IGP, and an inhibitor, 2S3S-IGP, to 1.12 A resolution

PDB-4mu4:
The form B structure of an E21Q catalytic mutant of A. thaliana IGPD2 in complex with Mn2+ and its substrate, 2R3S-IGP, to 1.41 A resolution

PDB-5zqn:
Crystal structure of Mycobacterium tuberculosis HisB in complex with a ligand

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