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- ChemComp-VJQ: 3-[(S)-dioxidanyl(phenyl)methyl]-4-methyl-2-oxidanyl-1H-1,4-benzo... -

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Basic information

EntryDatabase: PDB chemical components / ID: VJQ
NameName: 3-[(S)-dioxidanyl(phenyl)methyl]-4-methyl-2-oxidanyl-1H-1,4-benzodiazepin-5-one

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Chemical information

Composition
Formula: C17H16N2O4 / Number of atoms: 39 / Formula weight: 312.32 / Formal charge: 0
Others

7olm

Type: non-polymer / PDB classification: HETAIN / Three letter code: VJQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OLM
History
Create componentMay 20, 2021
Modify coordinatesMay 25, 2021
Modify coordinatesJul 10, 2021
Initial releaseJun 1, 2022
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 3.385CN1C(=O)c2ccccc2NC(=C1[CH](OO)c3ccccc3)O
OpenEye OEToolkits 2.0.7CN1C(=O)c2ccccc2NC(=C1C(c3ccccc3)OO)O

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)c2ccccc2NC(=C1[C@@H](OO)c3ccccc3)O
OpenEye OEToolkits 2.0.7CN1C(=O)c2ccccc2NC(=C1[C@H](c3ccccc3)OO)O

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InChI

InChI 1.03InChI=1S/C17H16N2O4/c1-19-14(15(23-22)11-7-3-2-4-8-11)16(20)18-13-10-6-5-9-12(13)17(19)21/h2-10,15,18,20,22H,1H3/t15-/m0/s1

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InChIKey

InChI 1.03UBACWKZQZWEXFD-HNNXBMFYSA-N

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PDB entries

Showing all 1 items

PDB-7olm:
Dioxygenase AsqJ mutant (V72I) in complex with 2b-O-O and Tris

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