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- ChemComp-AUB: 4-[(trans-4-{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbamoyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: AUB
NameName: 4-[(trans-4-{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbamoyl]amino}cyclohexyl)oxy]benzoic acid

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Chemical information

Composition
Formula: C24H32N2O4 / Number of atoms: 62 / Formula weight: 412.522 / Formal charge: 0
Others

3wke

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AUB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WKE
History
Create componentNov 7, 2013
Initial releaseApr 16, 2014
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 12.01O=C(O)c5ccc(OC4CCC(NC(=O)NC13CC2CC(C1)CC(C2)C3)CC4)cc5
CACTVS 3.385OC(=O)c1ccc(O[CH]2CC[CH](CC2)NC(=O)NC34CC5CC(CC(C5)C3)C4)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)O)OC2CCC(CC2)NC(=O)NC34CC5CC(C3)CC(C5)C4

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc(O[C@@H]2CC[C@H](CC2)NC(=O)NC34CC5CC(CC(C5)C3)C4)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)O)OC2CCC(CC2)NC(=O)NC34CC5CC(C3)CC(C5)C4

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InChI

InChI 1.03InChI=1S/C24H32N2O4/c27-22(28)18-1-5-20(6-2-18)30-21-7-3-19(4-8-21)25-23(29)26-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-2,5-6,15-17,19,21H,3-4,7-14H2,(H,27,28)(H2,25,26,29)/t15-,16+,17-,19-,21-,24-

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InChIKey

InChI 1.03KNBWKJBQDAQARU-GNCKNZPZSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(trans-4-{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbamoyl]amino}cyclohexyl)oxy]benzoic acid
OpenEye OEToolkits 1.7.64-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoic acid

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PDB entries

Showing all 4 items

PDB-3wke:
Crystal structure of soluble epoxide hydrolase in complex with t-AUCB

PDB-5am3:
ligand complex structure of soluble epoxide hydrolase

PDB-6n5h:
Crystal structure of an epoxide hydrolase from Trichoderma reesei in complex with inhibitor 5

PDB-8qvh:
Comparison of room-temperature and cryogenic structures of soluble Epoxide Hydrolase with ligands bound.

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