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- ChemComp-HJW: ethyl (2~{S})-2-[(2-chloranyl-6-methyl-phenyl)-thiophen-2-ylcarbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: HJW
NameName: ethyl (2~{S})-2-[(2-chloranyl-6-methyl-phenyl)-thiophen-2-ylcarbonyl-amino]propanoate

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Chemical information

Composition
Formula: C17H18ClNO3S / Number of atoms: 41 / Formula weight: 351.848 / Formal charge: 0
Others

6q6m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HJW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q6M
History
Create componentDec 11, 2018
Initial releaseNov 27, 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

CACTVS 3.385CCOC(=O)[CH](C)N(C(=O)c1sccc1)c2c(C)cccc2Cl
OpenEye OEToolkits 2.0.6CCOC(=O)C(C)N(c1c(cccc1Cl)C)C(=O)c2cccs2

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)[C@H](C)N(C(=O)c1sccc1)c2c(C)cccc2Cl
OpenEye OEToolkits 2.0.6CCOC(=O)[C@H](C)N(c1c(cccc1Cl)C)C(=O)c2cccs2

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InChI

InChI 1.03InChI=1S/C17H18ClNO3S/c1-4-22-17(21)12(3)19(16(20)14-9-6-10-23-14)15-11(2)7-5-8-13(15)18/h5-10,12H,4H2,1-3H3/t12-/m0/s1

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InChIKey

InChI 1.03XYAGVCFCNDDPMS-LBPRGKRZSA-N

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PDB entries

Showing all 1 items

PDB-6q6m:
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 1: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors

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