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- ChemComp-NIR: 3-(AMINOCARBONYL)-1-[(3R,4S,5R)-3,4-DIHYDROXY-5-METHYLTETRAHYDRO-... -

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Basic information

EntryDatabase: PDB chemical components / ID: NIR
NameName: 3-(aminocarbonyl)-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyltetrahydro-2-furanyl]pyridinium

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Chemical information

Composition
Formula: C11H18N2O4 / Number of atoms: 35 / Formula weight: 242.272 / Formal charge: 0
Others

1gzf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NIR / Model coordinates PDB-ID: 1GZF
History
Create componentMay 21, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04O=C(N)C1C=CCN(C1)C2OC(C(O)C2O)C
CACTVS 3.341C[CH]1O[CH]([CH](O)[CH]1O)N2CC=C[CH](C2)C(N)=O
OpenEye OEToolkits 1.5.0CC1C(C(C(O1)N2CC=CC(C2)C(=O)N)O)O

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SMILES CANONICAL

CACTVS 3.341C[C@H]1O[C@@H]([C@H](O)[C@@H]1O)N2CC=C[C@@H](C2)C(N)=O
OpenEye OEToolkits 1.5.0C[C@@H]1[C@H]([C@H](C(O1)N2CC=CC(C2)C(=O)N)O)O

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InChI

InChI 1.03InChI=1S/C11H18N2O4/c1-6-8(14)9(15)11(17-6)13-4-2-3-7(5-13)10(12)16/h2-3,6-9,11,14-15H,4-5H2,1H3,(H2,12,16)/t6-,7+,8-,9-,11+/m1/s1

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InChIKey

InChI 1.03MYKCTORFOIHUSG-LALMQGGXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S)-1-(5-deoxy-alpha-D-ribofuranosyl)-1,2,3,6-tetrahydropyridine-3-carboxamide
OpenEye OEToolkits 1.5.01-[(3R,4S,5R)-3,4-dihydroxy-5-methyl-oxolan-2-yl]-3,6-dihydro-2H-pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-1gzf:
Structure of the Clostridium botulinum C3 exoenzyme (wild-type) in complex with NAD

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