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- ChemComp-RME: N6-(4-methylpyridin-2-yl)-N2-(2-morpholinoethyl)-3-nitropyridine-... -

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Basic information

EntryDatabase: PDB chemical components / ID: RME
NameName: N6-(4-methylpyridin-2-yl)-N2-(2-morpholinoethyl)-3-nitropyridine-2,6-diamine
Synonyms: ~{N}6-(4-methylpyridin-2-yl)-~{N}2-(2-morpholin-4-ylethyl)-3-nitro-pyridine-2,6-diamine

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Chemical information

Composition
Formula: C17H22N6O3 / Number of atoms: 48 / Formula weight: 358.395 / Formal charge: 0
Others

7njd
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: RME / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NJD
History
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1ccnc(Nc2ccc(c(NCCN3CCOCC3)n2)[N+]([O-])=O)c1
OpenEye OEToolkits 2.0.7Cc1ccnc(c1)Nc2ccc(c(n2)NCCN3CCOCC3)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385Cc1ccnc(Nc2ccc(c(NCCN3CCOCC3)n2)[N+]([O-])=O)c1
OpenEye OEToolkits 2.0.7Cc1ccnc(c1)Nc2ccc(c(n2)NCCN3CCOCC3)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C17H22N6O3/c1-13-4-5-18-16(12-13)20-15-3-2-14(23(24)25)17(21-15)19-6-7-22-8-10-26-11-9-22/h2-5,12H,6-11H2,1H3,(H2,18,19,20,21)

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InChIKey

InChI 1.03OAEWOLLUOVFYIT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8r6o:
Tubulin-4AZA2996 complex

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