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- ChemComp-4LB: trans-4-[({[(2-chlorobenzyl)oxy]carbonyl}amino)methyl]cyclohexane... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4LB
NameName: trans-4-[({[(2-chlorobenzyl)oxy]carbonyl}amino)methyl]cyclohexanecarboxylic acid

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Chemical information

Composition
Formula: C16H20ClNO4 / Number of atoms: 42 / Formula weight: 325.787 / Formal charge: 0
Others

4z8d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4LB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Z8D
History
Create componentApr 9, 2015
Initial releaseMay 4, 2016
External linksUniChem / ChemSpider / 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 12.01c2ccc(c(COC(=O)NCC1CCC(CC1)C(O)=O)c2)Cl
CACTVS 3.385OC(=O)[CH]1CC[CH](CC1)CNC(=O)OCc2ccccc2Cl
OpenEye OEToolkits 1.9.2c1ccc(c(c1)COC(=O)NCC2CCC(CC2)C(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OCc2ccccc2Cl
OpenEye OEToolkits 1.9.2c1ccc(c(c1)COC(=O)NCC2CCC(CC2)C(=O)O)Cl

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InChI

InChI 1.03InChI=1S/C16H20ClNO4/c17-14-4-2-1-3-13(14)10-22-16(21)18-9-11-5-7-12(8-6-11)15(19)20/h1-4,11-12H,5-10H2,(H,18,21)(H,19,20)/t11-,12-

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InChIKey

InChI 1.03QQCVEOBSORPHSZ-HAQNSBGRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01trans-4-[({[(2-chlorobenzyl)oxy]carbonyl}amino)methyl]cyclohexanecarboxylic acid
OpenEye OEToolkits 1.9.24-[[(2-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4z8d:
Antibacterial FabH Inhibitors with Validated Mode of Action in Haemophilus Influenzae by in vitro resistance mutation mapping

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