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- ChemComp-KE2: (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-methyl-4-oxidanyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: KE2
NameName: (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione

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Chemical information

Composition
Formula: C19H20N2O4 / Number of atoms: 45 / Formula weight: 340.373 / Formal charge: 0
Others

6rq0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KE2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RQ0
History
Create componentMay 15, 2019
Initial releaseApr 22, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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(C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)ccc1O
OpenEye OEToolkits 2.0.7Cc1cc(ccc1O)CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O

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SMILES CANONICAL

CACTVS 3.385Cc1cc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)ccc1O
OpenEye OEToolkits 2.0.7Cc1cc(ccc1O)C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O

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InChI

InChI 1.03InChI=1S/C19H20N2O4/c1-11-8-13(4-7-17(11)23)10-16-19(25)20-15(18(24)21-16)9-12-2-5-14(22)6-3-12/h2-8,15-16,22-23H,9-10H2,1H3,(H,20,25)(H,21,24)/t15-,16-/m0/s1

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InChIKey

InChI 1.03YBIHVNADQSTKMY-HOTGVXAUSA-N

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PDB entries

Showing all 1 items

PDB-6rq0:
CYP121 in complex with 3-methyl dicyclotyrosine

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