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- ChemComp-L0K: ~{N}-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: L0K
NameName: ~{N}-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide

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Chemical information

Composition
Formula: C27H26N4O5S / Number of atoms: 63 / Formula weight: 518.584 / Formal charge: 0
Others

6s88

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L0K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S88
History
Create componentJul 9, 2019
Initial releaseSep 25, 2019
External linksUniChem / ChemSpider / 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 3.385COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCc5ccccc5CC4
OpenEye OEToolkits 2.0.7COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)N4CCc5ccccc5CC4

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCc5ccccc5CC4
OpenEye OEToolkits 2.0.7COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)N4CCc5ccccc5CC4

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InChI

InChI 1.03InChI=1S/C27H26N4O5S/c1-36-25-11-10-20(37(34,35)31-14-12-18-6-2-3-7-19(18)13-15-31)16-24(25)28-26(32)17-23-21-8-4-5-9-22(21)27(33)30-29-23/h2-11,16H,12-15,17H2,1H3,(H,28,32)(H,30,33)

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InChIKey

InChI 1.03QNCBSZJYYJGVGP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6s88:
Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-((1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)sulfonyl)phenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide

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