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- ChemComp-4XR: (2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: 4XR
NameName: (2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-ol

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Chemical information

Composition
Formula: C6H12N2O2 / Number of atoms: 22 / Formula weight: 144.172 / Formal charge: 0
Others

5c4l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4XR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5C4L
History
Create componentJun 18, 2015
Initial releaseFeb 3, 2016
External linksUniChem / ChemSpider / 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

ACDLabs 12.01OC1C(N)CC=C(O1)CN
CACTVS 3.385NCC1=CC[CH](N)[CH](O)O1
OpenEye OEToolkits 1.9.2C1C=C(OC(C1N)O)CN

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SMILES CANONICAL

CACTVS 3.385NCC1=CC[C@@H](N)[C@@H](O)O1
OpenEye OEToolkits 1.9.2C1C=C(O[C@@H]([C@@H]1N)O)CN

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InChI

InChI 1.03InChI=1S/C6H12N2O2/c7-3-4-1-2-5(8)6(9)10-4/h1,5-6,9H,2-3,7-8H2/t5-,6+/m1/s1

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InChIKey

InChI 1.03GBOGEEQLPKNDRP-RITPCOANSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-ol
OpenEye OEToolkits 1.9.2(2S,3R)-6-(aminomethyl)-3-azanyl-3,4-dihydro-2H-pyran-2-ol

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PDB entries

Showing all 1 items

PDB-5c4l:
Conformational alternate of sisomicin in complex with APH(2")-IVa

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