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- ChemComp-NQJ: methyl N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}-4-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: NQJ
NameName: methyl N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}-4-methylthiophene-2-carbonyl)-D-phenylalaninate

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Chemical information

Composition
Formula: C23H20ClF3N2O5S2 / Number of atoms: 56 / Formula weight: 560.994 / Formal charge: 0
Others

6p3p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NQJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6P3P
History
Create componentMay 24, 2019
Initial releaseJul 3, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

ACDLabs 12.01COC(C(Cc1ccccc1)NC(c3cc(C)c(S(Nc2c(ccc(c2)C(F)(F)F)Cl)(=O)=O)s3)=O)=O
CACTVS 3.385COC(=O)[CH](Cc1ccccc1)NC(=O)c2sc(c(C)c2)[S](=O)(=O)Nc3cc(ccc3Cl)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1cc(sc1S(=O)(=O)Nc2cc(ccc2Cl)C(F)(F)F)C(=O)NC(Cc3ccccc3)C(=O)OC

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SMILES CANONICAL

CACTVS 3.385COC(=O)[C@@H](Cc1ccccc1)NC(=O)c2sc(c(C)c2)[S](=O)(=O)Nc3cc(ccc3Cl)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1cc(sc1S(=O)(=O)Nc2cc(ccc2Cl)C(F)(F)F)C(=O)N[C@H](Cc3ccccc3)C(=O)OC

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InChI

InChI 1.03InChI=1S/C23H20ClF3N2O5S2/c1-13-10-19(20(30)28-18(21(31)34-2)11-14-6-4-3-5-7-14)35-22(13)36(32,33)29-17-12-15(23(25,26)27)8-9-16(17)24/h3-10,12,18,29H,11H2,1-2H3,(H,28,30)/t18-/m1/s1

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InChIKey

InChI 1.03YYXGZAWTALWJLJ-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}-4-methylthiophene-2-carbonyl)-D-phenylalaninate
OpenEye OEToolkits 2.0.7methyl (2~{R})-2-[[5-[[2-chloranyl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methyl-thiophen-2-yl]carbonylamino]-3-phenyl-propanoate

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PDB entries

Showing all 1 items

PDB-6p3p:
Crystal structure of Mcl-1 in complex with compound 65

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