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- ChemComp-KTI: (E)-3-chloranyl-3-[(2-chlorophenyl)methylsulfonyl]-N-(5-methoxypy... -

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Basic information

EntryDatabase: PDB chemical components / ID: KTI
NameName: (E)-3-chloranyl-3-[(2-chlorophenyl)methylsulfonyl]-N-(5-methoxypyridin-2-yl)prop-2-enamide
Synonyms: (E)-2,3-dichloro-3-[(2-chlorophenyl)methylsulfonyl]-N-(6-methoxypyridin-2-yl)prop-2-enamide (reacted form of)

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Chemical information

Composition
Formula: C16H14Cl2N2O4S / Number of atoms: 39 / Formula weight: 401.264 / Formal charge: 0
Others

8a1o

Type: non-polymer / PDB classification: HETAIN / Three letter code: KTI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8A1O
History
Create componentJun 7, 2022
Modify synonymsJun 7, 2022
Modify descriptorAug 22, 2022
Initial releaseJun 14, 2023
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(NC(=O)C=C(Cl)[S](=O)(=O)Cc2ccccc2Cl)nc1
OpenEye OEToolkits 2.0.7COc1ccc(nc1)NC(=O)C=C(S(=O)(=O)Cc2ccccc2Cl)Cl

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SMILES CANONICAL

CACTVS 3.385COc1ccc(NC(=O)\C=C(Cl)/[S](=O)(=O)Cc2ccccc2Cl)nc1
OpenEye OEToolkits 2.0.7COc1ccc(nc1)NC(=O)/C=C(\S(=O)(=O)Cc2ccccc2Cl)/Cl

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InChI

InChI 1.06InChI=1S/C16H14Cl2N2O4S/c1-24-12-6-7-15(19-9-12)20-16(21)8-14(18)25(22,23)10-11-4-2-3-5-13(11)17/h2-9H,10H2,1H3,(H,19,20,21)/b14-8-

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InChIKey

InChI 1.06BHUCHFWWYNHHHM-ZSOIEALJSA-N

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PDB entries

Showing all 1 items

PDB-8a1o:
Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with acrylamide analogue 8

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