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- ChemComp-G3T: 1-[4-[[(2~{S})-4-~{tert}-butylmorpholin-2-yl]methoxy]phenyl]-3-cy... -

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Basic information

EntryDatabase: PDB chemical components / ID: G3T
NameName: 1-[4-[[(2~{S})-4-~{tert}-butylmorpholin-2-yl]methoxy]phenyl]-3-cyclohexyl-urea

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Chemical information

Composition
Formula: C22H35N3O3 / Number of atoms: 63 / Formula weight: 389.532 / Formal charge: 0
Others

6hgx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G3T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HGX
History
Create componentAug 23, 2018
Initial releaseJul 3, 2019
External linksUniChem / ChemSpider / PubChem / 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 3.385CC(C)(C)N1CCO[CH](COc2ccc(NC(=O)NC3CCCCC3)cc2)C1
OpenEye OEToolkits 2.0.6CC(C)(C)N1CCOC(C1)COc2ccc(cc2)NC(=O)NC3CCCCC3

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)N1CCO[C@H](COc2ccc(NC(=O)NC3CCCCC3)cc2)C1
OpenEye OEToolkits 2.0.6CC(C)(C)N1CCO[C@@H](C1)COc2ccc(cc2)NC(=O)NC3CCCCC3

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InChI

InChI 1.03InChI=1S/C22H35N3O3/c1-22(2,3)25-13-14-27-20(15-25)16-28-19-11-9-18(10-12-19)24-21(26)23-17-7-5-4-6-8-17/h9-12,17,20H,4-8,13-16H2,1-3H3,(H2,23,24,26)/t20-/m0/s1

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InChIKey

InChI 1.03PSVUAGRHPQWOOO-FQEVSTJZSA-N

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PDB entries

Showing all 1 items

PDB-6hgx:
Soluble epoxide hydrolase in complex with 1-(4-((4-(tert-butyl)morpholin-2-yl)methoxy)phenyl)-3-cyclohexylurea

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