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- ChemComp-GVR: (2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amin... -

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Basic information

EntryDatabase: PDB chemical components / ID: GVR
NameName: (2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amino]propanamide

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Chemical information

Composition
Formula: C23H20N2O4S / Number of atoms: 50 / Formula weight: 420.481 / Formal charge: 0
Others

2ves

Type: non-polymer / Three letter code: GVR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VES
History
Create componentOct 26, 2007
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=S(=O)(c2cc1ccccc1cc2)NC(C(=O)NO)Cc4ccc3c(cccc3)c4
CACTVS 3.341ONC(=O)[CH](Cc1ccc2ccccc2c1)N[S](=O)(=O)c3ccc4ccccc4c3
OpenEye OEToolkits 1.5.0c1ccc2cc(ccc2c1)CC(C(=O)NO)NS(=O)(=O)c3ccc4ccccc4c3

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SMILES CANONICAL

CACTVS 3.341ONC(=O)[C@@H](Cc1ccc2ccccc2c1)N[S](=O)(=O)c3ccc4ccccc4c3
OpenEye OEToolkits 1.5.0c1ccc2cc(ccc2c1)C[C@H](C(=O)NO)NS(=O)(=O)c3ccc4ccccc4c3

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InChI

InChI 1.03InChI=1S/C23H20N2O4S/c26-23(24-27)22(14-16-9-10-17-5-1-3-7-19(17)13-16)25-30(28,29)21-12-11-18-6-2-4-8-20(18)15-21/h1-13,15,22,25,27H,14H2,(H,24,26)/t22-/m1/s1

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InChIKey

InChI 1.03MMOUXLMPQFMDRD-JOCHJYFZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amino]propanamide (non-preferred name)
OpenEye OEToolkits 1.5.0(2R)-N-hydroxy-3-naphthalen-2-yl-2-(naphthalen-2-ylsulfonylamino)propanamide

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PDB entries

Showing all 2 items

PDB-2ves:
Crystal Structure of LpxC from Pseudomonas aeruginosa complexed with the potent BB-78485 inhibitor

PDB-4isa:
Crystal Structure of the Escherichia coli LpxC/BB-78485 complex

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