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- ChemComp-TMJ: N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: TMJ
NameName: N-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
Synonyms: 7-(N-4-CHLOROPHENYL-AMINSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE

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Chemical information

Composition
Formula: C15H15ClN2O2S / Number of atoms: 36 / Formula weight: 322.81 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: TMJ / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJan 26, 2007
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 10.04Clc1ccc(cc1)NS(=O)(=O)c2ccc3c(c2)CNCC3
CACTVS 3.341Clc1ccc(N[S](=O)(=O)c2ccc3CCNCc3c2)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1NS(=O)(=O)c2ccc3c(c2)CNCC3)Cl

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SMILES CANONICAL

CACTVS 3.341Clc1ccc(N[S](=O)(=O)c2ccc3CCNCc3c2)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1NS(=O)(=O)c2ccc3c(c2)CNCC3)Cl

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InChI

InChI 1.03InChI=1S/C15H15ClN2O2S/c16-13-2-4-14(5-3-13)18-21(19,20)15-6-1-11-7-8-17-10-12(11)9-15/h1-6,9,17-18H,7-8,10H2

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InChIKey

InChI 1.03UVSIFVBCHJEYJP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
OpenEye OEToolkits 1.5.0N-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

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PDB entries

Showing all 2 items

PDB-2ony:
Structure of hPNMT with inhibitor 7-(N-4-chlorophenylaminosulfonyl)-THIQ and AdoHcy

PDB-2onz:
Structure of K57A hPNMT with inhibitor 7-(N-4-chlorophenylaminosulfonyl)-THIQ and AdoHcy

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