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- ChemComp-896: N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: 896
NameName: N-ethyl-N-isopropyl-3-methyl-5-{[(2S)-2-(pyridin-4-ylamino)propyl]oxy}benzamide

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Chemical information

Composition
Formula: C21H29N3O2 / Number of atoms: 55 / Formula weight: 355.474 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 896 / Ideal coordinates details: OpenEye OEToolkits
History
Create componentMar 3, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / CompTox / DrugBank / PubChem / PubChem_TPharma / 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 10.04O=C(N(C(C)C)CC)c2cc(OCC(Nc1ccncc1)C)cc(c2)C
CACTVS 3.341CCN(C(C)C)C(=O)c1cc(C)cc(OC[CH](C)Nc2ccncc2)c1
OpenEye OEToolkits 1.5.0CCN(C(C)C)C(=O)c1cc(cc(c1)OCC(C)Nc2ccncc2)C

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SMILES CANONICAL

CACTVS 3.341CCN(C(C)C)C(=O)c1cc(C)cc(OC[C@H](C)Nc2ccncc2)c1
OpenEye OEToolkits 1.5.0CCN(C(C)C)C(=O)c1cc(cc(c1)OC[C@H](C)Nc2ccncc2)C

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InChI

InChI 1.03InChI=1S/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)/t17-/m0/s1

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InChIKey

InChI 1.03JMPSZYHYDMQFEO-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-ethyl-3-methyl-N-(1-methylethyl)-5-{[(2S)-2-(pyridin-4-ylamino)propyl]oxy}benzamide
OpenEye OEToolkits 1.5.0N-ethyl-3-methyl-N-propan-2-yl-5-[(2S)-2-(pyridin-4-ylamino)propoxy]benzamide

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PDB entries

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PDB-2uuj:
Thrombin-hirugen-gw473178 ternary complex at 1.32A resolution

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