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- ChemComp-1OO: N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-diflu... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1OO
NameName: N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}-4-(trifluoromethyl)benzenesulfonamide

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Chemical information

Composition
Formula: C21H11ClF5N3O3S / Number of atoms: 45 / Formula weight: 515.84 / Formal charge: 0
Others

4k0i
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1OO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K0I
History
Create componentApr 11, 2013
Initial releaseOct 28, 2015
External linksUniChem / ChemSpider / 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 12.01FC(F)(F)c1ccc(cc1)S(=O)(=O)Nc2ccc(F)c(c2F)C(=O)c4c3cc(Cl)cnc3nc4
CACTVS 3.370Fc1ccc(N[S](=O)(=O)c2ccc(cc2)C(F)(F)F)c(F)c1C(=O)c3c[nH]c4ncc(Cl)cc34
OpenEye OEToolkits 1.7.6c1cc(ccc1C(F)(F)F)S(=O)(=O)Nc2ccc(c(c2F)C(=O)c3c[nH]c4c3cc(cn4)Cl)F

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SMILES CANONICAL

CACTVS 3.370Fc1ccc(N[S](=O)(=O)c2ccc(cc2)C(F)(F)F)c(F)c1C(=O)c3c[nH]c4ncc(Cl)cc34
OpenEye OEToolkits 1.7.6c1cc(ccc1C(F)(F)F)S(=O)(=O)Nc2ccc(c(c2F)C(=O)c3c[nH]c4c3cc(cn4)Cl)F

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InChI

InChI 1.03InChI=1S/C21H11ClF5N3O3S/c22-11-7-13-14(9-29-20(13)28-8-11)19(31)17-15(23)5-6-16(18(17)24)30-34(32,33)12-3-1-10(2-4-12)21(25,26)27/h1-9,30H,(H,28,29)

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InChIKey

InChI 1.03ZCHAHQLCHCQDFD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}-4-(trifluoromethyl)benzenesulfonamide
OpenEye OEToolkits 1.7.6N-[3-[(5-chloranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-bis(fluoranyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4xv9:
B-Raf Kinase domain in complex with PLX5568

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