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- ChemComp-KEW: (3~{S},6~{S})-3-[(3-chloranyl-4-oxidanyl-phenyl)methyl]-6-[(4-hyd... -

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Basic information

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

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Chemical information

Composition
Formula: C18H17ClN2O4 / Number of atoms: 42 / Formula weight: 360.792 / Formal charge: 0
Others

6rqd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KEW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RQD
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 3.385Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(Cl)c3)NC2=O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(c(c3)Cl)O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(Cl)c3)NC2=O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(c(c3)Cl)O)O

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InChI

InChI 1.03InChI=1S/C18H17ClN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1

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InChIKey

InChI 1.03DPXFBAHRLYLKSZ-GJZGRUSLSA-N

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PDB entries

Showing all 1 items

PDB-6rqd:
CYP121 in complex with 3-chloro dicyclotyrosine

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