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- ChemComp-OUC: (3~{S},6~{S})-3-[(2,6-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hy... -

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Basic information

EntryDatabase: PDB chemical components / ID: OUC
NameName: (3~{S},6~{S})-3-[(2,6-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

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Chemical information

Composition
Formula: C20H22N2O4 / Number of atoms: 48 / Formula weight: 354.4 / Formal charge: 0
Others

6rq3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OUC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RQ3
History
Create componentMay 15, 2019
Initial releaseApr 22, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / 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 3.385Cc1cc(O)cc(C)c1C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O)C)O

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SMILES CANONICAL

CACTVS 3.385Cc1cc(O)cc(C)c1C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O)C)O

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InChI

InChI 1.03InChI=1S/C20H22N2O4/c1-11-7-15(24)8-12(2)16(11)10-18-20(26)21-17(19(25)22-18)9-13-3-5-14(23)6-4-13/h3-8,17-18,23-24H,9-10H2,1-2H3,(H,21,26)(H,22,25)/t17-,18-/m0/s1

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InChIKey

InChI 1.03QLYLWUHZTOECNX-ROUUACIJSA-N

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PDB entries

Showing all 1 items

PDB-6rq3:
CYP121 in complex with 2,6-dimethyl dicyclotyrosine

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