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- ChemComp-MNI: N-{[(2R,3R,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PYRROLIDIN-2-YL]... -

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Basic information

EntryDatabase: PDB chemical components / ID: MNI
NameName: N-{[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl}-4-(dimethylamino)benzamide
Synonyms: 1-(4-DIMETHYLAMINO)BENZOYLAMINO-1,2,5-TRIDEOXY-2,5-IMINO-D-MANNITOL

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Chemical information

Composition
Formula: C15H23N3O4 / Number of atoms: 45 / Formula weight: 309.361 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MNI / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentFeb 26, 2007
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Brenda / Nikkaji / PubChem / 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(c1ccc(N(C)C)cc1)NCC2NC(CO)C(O)C2O
CACTVS 3.341CN(C)c1ccc(cc1)C(=O)NC[CH]2N[CH](CO)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0CN(C)c1ccc(cc1)C(=O)NCC2C(C(C(N2)CO)O)O

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SMILES CANONICAL

CACTVS 3.341CN(C)c1ccc(cc1)C(=O)NC[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O
OpenEye OEToolkits 1.5.0CN(C)c1ccc(cc1)C(=O)NC[C@@H]2[C@H]([C@@H]([C@H](N2)CO)O)O

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InChI

InChI 1.03InChI=1S/C15H23N3O4/c1-18(2)10-5-3-9(4-6-10)15(22)16-7-11-13(20)14(21)12(8-19)17-11/h3-6,11-14,17,19-21H,7-8H2,1-2H3,(H,16,22)/t11-,12-,13-,14-/m1/s1

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InChIKey

InChI 1.03OULLPOCYJLHTGG-AAVRWANBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl}-4-(dimethylamino)benzamide
OpenEye OEToolkits 1.5.0N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-4-dimethylamino-benzamide

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PDB entries

Showing all 1 items

PDB-2oym:
Endo-glycoceramidase II from Rhodococcus sp.: five-membered iminocyclitol complex

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