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- ChemComp-0M5: N-(4-chloro-3-fluorophenyl)-N'-{[(3R)-1-cyclopropylpyrrolidin-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0M5
NameName: N-(4-chloro-3-fluorophenyl)-N'-{[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl}ethanediamide

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Chemical information

Composition
Formula: C16H19ClFN3O2 / Number of atoms: 42 / Formula weight: 339.792 / Formal charge: 0
Others

4dvx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0M5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DVX
History
Create componentFeb 27, 2012
Other modificationNov 8, 2012
Initial releaseFeb 22, 2013
External linksUniChem / ChemSpider / PubChem / 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 12.01Clc1ccc(cc1F)NC(=O)C(=O)NCC3CCN(C2CC2)C3
CACTVS 3.370Fc1cc(NC(=O)C(=O)NC[CH]2CCN(C2)C3CC3)ccc1Cl
OpenEye OEToolkits 1.7.6c1cc(c(cc1NC(=O)C(=O)NCC2CCN(C2)C3CC3)F)Cl

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SMILES CANONICAL

CACTVS 3.370Fc1cc(NC(=O)C(=O)NC[C@H]2CCN(C2)C3CC3)ccc1Cl
OpenEye OEToolkits 1.7.6c1cc(c(cc1NC(=O)C(=O)NC[C@H]2CCN(C2)C3CC3)F)Cl

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InChI

InChI 1.03InChI=1S/C16H19ClFN3O2/c17-13-4-1-11(7-14(13)18)20-16(23)15(22)19-8-10-5-6-21(9-10)12-2-3-12/h1,4,7,10,12H,2-3,5-6,8-9H2,(H,19,22)(H,20,23)/t10-/m1/s1

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InChIKey

InChI 1.03WJMIBQNZONFNCE-SNVBAGLBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-chloro-3-fluorophenyl)-N'-{[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl}ethanediamide
OpenEye OEToolkits 1.7.6N'-(4-chloranyl-3-fluoranyl-phenyl)-N-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]ethanediamide

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PDB entries

Showing all 1 items

PDB-4dvx:
Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with MAE-II-188

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