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- ChemComp-QFD: (3S,6S)-3-{[4-(hydroxymethoxy)phenyl]methyl}-6-[(4-hydroxyphenyl)... -

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Basic information

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

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Chemical information

Composition
Formula: C19H20N2O5 / Number of atoms: 46 / Formula weight: 356.373 / Formal charge: 0
Others

6upi

Type: non-polymer / PDB classification: HETAIN / Three letter code: QFD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UPI
History
Create componentOct 21, 2019
Initial releaseApr 29, 2020
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 12.01c3c(ccc(CC1C(NC(C(=O)N1)Cc2ccc(O)cc2)=O)c3)OCO
CACTVS 3.385OCOc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)OCO)O

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SMILES CANONICAL

CACTVS 3.385OCOc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)OCO)O

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InChI

InChI 1.03InChI=1S/C19H20N2O5/c22-11-26-15-7-3-13(4-8-15)10-17-19(25)20-16(18(24)21-17)9-12-1-5-14(23)6-2-12/h1-8,16-17,22-23H,9-11H2,(H,20,25)(H,21,24)/t16-,17-/m0/s1

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InChIKey

InChI 1.03XYLVFIWANSQWOX-IRXDYDNUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,6S)-3-{[4-(hydroxymethoxy)phenyl]methyl}-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
OpenEye OEToolkits 2.0.7(3~{S},6~{S})-3-[[4-(hydroxymethyloxy)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

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PDB entries

Showing all 1 items

PDB-6upi:
Crystal structure of Mycobacterium tuberculosis CYP121 bound with a hydroxylated intermediate of cYF-4-OMe

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