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- ChemComp-032: N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 032
NameName: N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide
Synonyms: Vemurafenib; PLX4032
Commentmedication, inhibitor*YM

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Chemical information

Composition
Formula: C23H18ClF2N3O3S / Number of atoms: 51 / Formula weight: 489.922 / Formal charge: 0
Others

3og7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 32 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OG7
History
Create componentAug 17, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsSep 22, 2017
Modify synonymsMay 22, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / Nikkaji / 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 12.01O=S(=O)(Nc1ccc(F)c(c1F)C(=O)c3c2cc(cnc2nc3)c4ccc(Cl)cc4)CCC
CACTVS 3.370CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.0CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)Cl)F

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SMILES CANONICAL

CACTVS 3.370CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.0CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)Cl)F

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InChI

InChI 1.03InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)

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InChIKey

InChI 1.03GPXBXXGIAQBQNI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide
OpenEye OEToolkits 1.7.0N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-difluoro-phenyl]propane-1-sulfonamide

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PDB entries

Showing all 3 items

PDB-3og7:
B-Raf Kinase V600E oncogenic mutant in complex with PLX4032

PDB-4rzv:
Crystal structure of the BRAF (R509H) kinase domain monomer bound to Vemurafenib

PDB-5hes:
Human leucine zipper- and sterile alpha motif-containing kinase (ZAK, MLT, HCCS-4, MRK, AZK, MLTK) in complex with vemurafenib

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