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- ChemComp-D5E: paromamine -

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Basic information

EntryDatabase: PDB chemical components / ID: D5E
NameName: paromamine

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Chemical information

Composition
Formula: C12H25N3O7 / Number of atoms: 47 / Formula weight: 323.343 / Formal charge: 0
Others

6fd2

PA1

Type: D-saccharide / PDB classification: ATOMS / Three letter code: D5E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FD2 / Parent comp.: PA1
History
Create componentDec 21, 2017
Initial releaseJan 17, 2018
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 3.385N[CH]1C[CH](N)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2N)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)O)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O
OpenEye OEToolkits 2.0.6C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O)O)N

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InChI

InChI 1.03InChI=1S/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1

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InChIKey

InChI 1.03JGSMDVGTXBPWIM-HKEUSBCWSA-N

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PDB entries

Showing all 1 items

PDB-6fd2:
Radical SAM 1,2-diol dehydratase AprD4 in complex with its substrate paromamine

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