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- ChemComp-ENR: 9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]-6-propan-2-yloxy-car... -

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Basic information

EntryDatabase: PDB chemical components / ID: ENR
NameName: 9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]-6-propan-2-yloxy-carbazole-3-carboxamide

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Chemical information

Composition
Formula: C27H30N2O4S / Number of atoms: 64 / Formula weight: 478.603 / Formal charge: 0
Others

6loa

Type: non-polymer / PDB classification: HETAIN / Three letter code: ENR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LOA
History
Create componentJan 17, 2020
Initial releaseJan 6, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCn1c2ccc(OC(C)C)cc2c3cc(ccc13)C(=O)NCc4ccc(cc4)[S](=O)(=O)CC
OpenEye OEToolkits 2.0.7CCn1c2ccc(cc2c3c1ccc(c3)OC(C)C)C(=O)NCc4ccc(cc4)S(=O)(=O)CC

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SMILES CANONICAL

CACTVS 3.385CCn1c2ccc(OC(C)C)cc2c3cc(ccc13)C(=O)NCc4ccc(cc4)[S](=O)(=O)CC
OpenEye OEToolkits 2.0.7CCn1c2ccc(cc2c3c1ccc(c3)OC(C)C)C(=O)NCc4ccc(cc4)S(=O)(=O)CC

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InChI

InChI 1.03InChI=1S/C27H30N2O4S/c1-5-29-25-13-9-20(15-23(25)24-16-21(33-18(3)4)10-14-26(24)29)27(30)28-17-19-7-11-22(12-8-19)34(31,32)6-2/h7-16,18H,5-6,17H2,1-4H3,(H,28,30)

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InChIKey

InChI 1.03ATOIOYVURMTRSQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6loa:
Crystal structure of RORgammat with ligand C46D bound

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