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- ChemComp-0PL: (3S)-3-{4-Chloro-3-[(N-methylbenzenesulfonamido) methyl]phenyl}-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0PL
NameName: (3S)-3-{4-Chloro-3-[(N-methylbenzenesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)propanoic acid

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Chemical information

Composition
Formula: C24H23ClN4O4S / Number of atoms: 57 / Formula weight: 498.982 / Formal charge: 0
Others

5fnt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0PL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FNT
History
Create componentNov 17, 2015
Initial releaseApr 13, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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

CACTVS 3.385CN(Cc1cc(ccc1Cl)[CH](CC(O)=O)c2ccc3n(C)nnc3c2)[S](=O)(=O)c4ccccc4
OpenEye OEToolkits 1.7.6Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(c(c3)CN(C)S(=O)(=O)c4ccccc4)Cl

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SMILES CANONICAL

CACTVS 3.385CN(Cc1cc(ccc1Cl)[C@H](CC(O)=O)c2ccc3n(C)nnc3c2)[S](=O)(=O)c4ccccc4
OpenEye OEToolkits 1.7.6Cn1c2ccc(cc2nn1)[C@@H](CC(=O)O)c3ccc(c(c3)CN(C)S(=O)(=O)c4ccccc4)Cl

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InChI

InChI 1.03InChI=1S/C24H23ClN4O4S/c1-28(34(32,33)19-6-4-3-5-7-19)15-18-12-16(8-10-21(18)25)20(14-24(30)31)17-9-11-23-22(13-17)26-27-29(23)2/h3-13,20H,14-15H2,1-2H3,(H,30,31)/t20-/m0/s1

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InChIKey

InChI 1.03NICLDNFOUWEYPY-FQEVSTJZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(3S)-3-[4-chloranyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid

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PDB entries

Showing all 1 items

PDB-5fnt:
Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor.

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