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- ChemComp-NVC: N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: NVC
NameName: N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-N-hydroxyformamide

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Chemical information

Composition
Formula: C19H25N3O4 / Number of atoms: 51 / Formula weight: 359.42 / Formal charge: 0
Others

3e3u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NVC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3E3U
History
Create componentAug 15, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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=CN(O)CC(C(=O)N3CCCC3c1nc2ccccc2o1)CCCC
CACTVS 3.341CCCC[CH](CN(O)C=O)C(=O)N1CCC[CH]1c2oc3ccccc3n2
OpenEye OEToolkits 1.5.0CCCCC(CN(C=O)O)C(=O)N1CCCC1c2nc3ccccc3o2

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SMILES CANONICAL

CACTVS 3.341CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c2oc3ccccc3n2
OpenEye OEToolkits 1.5.0CCCC[C@H](CN(C=O)O)C(=O)N1CCC[C@H]1c2nc3ccccc3o2

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InChI

InChI 1.03InChI=1S/C19H25N3O4/c1-2-3-7-14(12-21(25)13-23)19(24)22-11-6-9-16(22)18-20-15-8-4-5-10-17(15)26-18/h4-5,8,10,13-14,16,25H,2-3,6-7,9,11-12H2,1H3/t14-,16+/m1/s1

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InChIKey

InChI 1.03QDDZLTVSNABZIK-ZBFHGGJFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-N-hydroxyformamide
OpenEye OEToolkits 1.5.0N-[(2R)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonylhexyl]-N-hydroxy-methanamide

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PDB entries

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PDB-3e3u:
Crystal structure of Mycobacterium tuberculosis peptide deformylase in complex with inhibitor

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