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- ChemComp-C8H: (3~{S},6~{S})-1,4-dimethyl-3-[(4-nitro-1~{H}-indol-3-yl)methyl]-6... -

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Basic information

EntryDatabase: PDB chemical components / ID: C8H
NameName: (3~{S},6~{S})-1,4-dimethyl-3-[(4-nitro-1~{H}-indol-3-yl)methyl]-6-(phenylmethyl)piperazine-2,5-dione

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Chemical information

Composition
Formula: C22H22N4O4 / Number of atoms: 52 / Formula weight: 406.434 / Formal charge: 0
Others

6f0b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C8H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6F0B
History
Create componentNov 18, 2017
Initial releaseDec 12, 2018
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

CACTVS 3.385CN1[CH](Cc2ccccc2)C(=O)N(C)[CH](Cc3c[nH]c4cccc(c34)[N+]([O-])=O)C1=O
OpenEye OEToolkits 2.0.6CN1C(C(=O)N(C(C1=O)Cc2c[nH]c3c2c(ccc3)[N+](=O)[O-])C)Cc4ccccc4

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SMILES CANONICAL

CACTVS 3.385CN1[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc3c[nH]c4cccc(c34)[N+]([O-])=O)C1=O
OpenEye OEToolkits 2.0.6CN1[C@H](C(=O)N([C@H](C1=O)Cc2c[nH]c3c2c(ccc3)[N+](=O)[O-])C)Cc4ccccc4

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InChI

InChI 1.03InChI=1S/C22H22N4O4/c1-24-18(11-14-7-4-3-5-8-14)21(27)25(2)19(22(24)28)12-15-13-23-16-9-6-10-17(20(15)16)26(29)30/h3-10,13,18-19,23H,11-12H2,1-2H3/t18-,19-/m0/s1

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InChIKey

InChI 1.03GJJXGBLNXDIHIQ-OALUTQOASA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3~{S},6~{S})-1,4-dimethyl-3-[(4-nitro-1~{H}-indol-3-yl)methyl]-6-(phenylmethyl)piperazine-2,5-dione

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PDB entries

Showing all 1 items

PDB-6f0b:
Cytochrome P450 TxtC employs substrate conformational switching for sequential aliphatic and aromatic thaxtomin hydroxylation

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