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- ChemComp-MJE: 4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyr... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: MJE
NameName: 4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid

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Chemical information

Composition
Formula: C20H12Cl2N2O3S / Number of atoms: 40 / Formula weight: 431.292 / Formal charge: 0
Others

6t4w

Type: non-polymer / PDB classification: HETAIN / Three letter code: MJE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T4W
History
Create componentOct 15, 2019
Initial releaseMar 4, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 3.385Cc1sc2c(c1)n(nc2c3ccc(cc3)C(O)=O)C(=O)c4c(Cl)cccc4Cl
OpenEye OEToolkits 2.0.7Cc1cc2c(s1)c(nn2C(=O)c3c(cccc3Cl)Cl)c4ccc(cc4)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1sc2c(c1)n(nc2c3ccc(cc3)C(O)=O)C(=O)c4c(Cl)cccc4Cl
OpenEye OEToolkits 2.0.7Cc1cc2c(s1)c(nn2C(=O)c3c(cccc3Cl)Cl)c4ccc(cc4)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H12Cl2N2O3S/c1-10-9-15-18(28-10)17(11-5-7-12(8-6-11)20(26)27)23-24(15)19(25)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,26,27)

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InChIKey

InChI 1.03LDKVVDVRWBVBGM-UHFFFAOYSA-N

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PDB entries

Showing all 5 items

PDB-6t4w:
ROR(gamma)t ligand binding domain in complex with 20-alpha-hydroxycholesterol and allosteric ligand Glenmark

PDB-6t50:
ROR(gamma)t ligand binding domain in complex with 25-hydroxycholesterol and allosteric ligand Glenmark

PDB-6tlm:
ROR(gamma)t ligand binding domain in complex with allosteric ligand compound 13 (Glenmark)

PDB-6tlq:
ROR(gamma)t ligand binding domain in complex with cholesterol and allosteric ligand Glenmark

PDB-6tlt:
ROR(gamma)t ligand binding domain in complex with desmosterol and allosteric ligand Glenmark

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