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- ChemComp-MW4: ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-car... -

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Basic information

EntryDatabase: PDB chemical components / ID: MW4
NameName: ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate

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Chemical information

Composition
Formula: C15H18ClFN2O3 / Number of atoms: 40 / Formula weight: 328.766 / Formal charge: 0
Others

6onf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MW4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ONF
History
Create componentApr 22, 2019
Modify nameJun 12, 2019
Initial releaseOct 23, 2019
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 12.01c1c(ccc(c1F)Cl)NC(C2CCCN(C(OCC)=O)C2)=O
CACTVS 3.385CCOC(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2
OpenEye OEToolkits 2.0.7CCOC(=O)N1CCCC(C1)C(=O)Nc2ccc(c(c2)F)Cl

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2
OpenEye OEToolkits 2.0.7CCOC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)F)Cl

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InChI

InChI 1.03InChI=1S/C15H18ClFN2O3/c1-2-22-15(21)19-7-3-4-10(9-19)14(20)18-11-5-6-12(16)13(17)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,20)/t10-/m0/s1

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InChIKey

InChI 1.03WBCXRKGXRIKPBA-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
OpenEye OEToolkits 2.0.7ethyl (3~{S})-3-[(4-chloranyl-3-fluoranyl-phenyl)carbamoyl]piperidine-1-carboxylate

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PDB entries

Showing all 1 items

PDB-6onf:
Crystal structure of HIV-1 LM/HT Clade A/E CRF01 gp120 core in complex with (S)-MCG-III-188-A02.

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