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- ChemComp-F83: (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQU... -

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Basic information

EntryDatabase: PDB chemical components / ID: F83
NameName: (3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
Synonyms: 3-HYDROXYMETHYL-7-(N-4-CHLOROPHENYLAMINOSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE

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Chemical information

Composition
Formula: C16H17ClN2O3S / Number of atoms: 40 / Formula weight: 352.836 / Formal charge: 0
Others

2g8n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F83 / Model coordinates PDB-ID: 2G8N
History
Create componentMar 9, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / PubChem / ZINC / 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)CNC(C3)CO
CACTVS 3.341OC[CH]1Cc2ccc(cc2CN1)[S](=O)(=O)Nc3ccc(Cl)cc3
OpenEye OEToolkits 1.5.0c1cc(ccc1NS(=O)(=O)c2ccc3c(c2)CNC(C3)CO)Cl

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1Cc2ccc(cc2CN1)[S](=O)(=O)Nc3ccc(Cl)cc3
OpenEye OEToolkits 1.5.0c1cc(ccc1NS(=O)(=O)c2ccc3c(c2)CN[C@H](C3)CO)Cl

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InChI

InChI 1.03InChI=1S/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2/t15-/m1/s1

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InChIKey

InChI 1.03YTBGBMPLINFTBQ-OAHLLOKOSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-2g8n:
Structure of hPNMT with inhibitor 3-Hydroxymethyl-7-(N-4-chlorophenylaminosulfonyl)-THIQ and AdoHcy

PDB-2obf:
Structure of K57A hPNMT with inhibitor 3-Hydroxymethyl-7-(N-4-chlorophenylaminosulfonyl)-THIQ and AdoHcy (SAH)

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