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- ChemComp-RT3: S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: RT3
NameName: S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate
Synonyms: S-(2-{[4-(aminosulfonyl)-2-chlorophenyl]amino}-2-oxoethyl) 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate

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Chemical information

Composition
Formula: C19H20ClN3O4S2 / Number of atoms: 49 / Formula weight: 453.963 / Formal charge: 0
Others

3i0r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RT3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3I0R
History
Create componentJun 26, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
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Details

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SMILES

CACTVS 3.352Cc1ccc2N(CCCc2c1)C(=O)SCC(=O)Nc3ccc(cc3Cl)[S](N)(=O)=O
OpenEye OEToolkits 1.6.1Cc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc3ccc(cc3Cl)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.352Cc1ccc2N(CCCc2c1)C(=O)SCC(=O)Nc3ccc(cc3Cl)[S](N)(=O)=O
OpenEye OEToolkits 1.6.1Cc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc3ccc(cc3Cl)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C19H20ClN3O4S2/c1-12-4-7-17-13(9-12)3-2-8-23(17)19(25)28-11-18(24)22-16-6-5-14(10-15(16)20)29(21,26)27/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,24)(H2,21,26,27)

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InChIKey

InChI 1.03AWAKIULNKVOBKE-UHFFFAOYSA-N

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PDB entries

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PDB-3i0r:
crystal structure of HIV reverse transcriptase in complex with inhibitor 3

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