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- ChemComp-M14: 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2-chloro-4-sul... -

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Basic information

EntryDatabase: PDB chemical components / ID: M14
NameName: 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2-chloro-4-sulfamoylphenyl)acetamide
Synonyms: N-[4-(aminosulfonyl)-2-chlorophenyl]-2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]acetamide

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Chemical information

Composition
Formula: C21H14Cl3N3O5S / Number of atoms: 47 / Formula weight: 526.777 / Formal charge: 0
Others

3c6t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M14 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3C6T
History
Create componentFeb 7, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04Clc3cc(ccc3NC(=O)COc2cc(Oc1cc(C#N)cc(Cl)c1)cc(Cl)c2)S(=O)(=O)N
CACTVS 3.341N[S](=O)(=O)c1ccc(NC(=O)COc2cc(Cl)cc(Oc3cc(Cl)cc(c3)C#N)c2)c(Cl)c1
OpenEye OEToolkits 1.5.0c1cc(c(cc1S(=O)(=O)N)Cl)NC(=O)COc2cc(cc(c2)Cl)Oc3cc(cc(c3)Cl)C#N

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SMILES CANONICAL

CACTVS 3.341N[S](=O)(=O)c1ccc(NC(=O)COc2cc(Cl)cc(Oc3cc(Cl)cc(c3)C#N)c2)c(Cl)c1
OpenEye OEToolkits 1.5.0c1cc(c(cc1S(=O)(=O)N)Cl)NC(=O)COc2cc(cc(c2)Cl)Oc3cc(cc(c3)Cl)C#N

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InChI

InChI 1.03InChI=1S/C21H14Cl3N3O5S/c22-13-3-12(10-25)4-16(6-13)32-17-7-14(23)5-15(8-17)31-11-21(28)27-20-2-1-18(9-19(20)24)33(26,29)30/h1-9H,11H2,(H,27,28)(H2,26,29,30)

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InChIKey

InChI 1.03GYBNBRVJAPRVLI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2-chloro-4-sulfamoylphenyl)acetamide
OpenEye OEToolkits 1.5.02-[3-chloro-5-(3-chloro-5-cyano-phenoxy)phenoxy]-N-(2-chloro-4-sulfamoyl-phenyl)ethanamide

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PDB entries

Showing all 1 items

PDB-3c6t:
Crystal Structure of HIV Reverse Transcriptase in complex with inhibitor 14

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