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- ChemComp-6NB: N,N'-{ethane-1,2-diylbis[oxyethane-2,1-diyloxy-4,1-phenylene-1H-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6NB
NameName: N,N'-{ethane-1,2-diylbis[oxyethane-2,1-diyloxy-4,1-phenylene-1H-pyrrolo[2,3-b]pyridine-5,3-diylcarbonyl(2,4-difluoro-3,1-phenylene)]}di(propane-1-sulfonamide)

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Chemical information

Composition
Formula: C52H48F4N6O10S2 / Number of atoms: 122 / Formula weight: 1057.095 / Formal charge: 0
Others

5jsm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6NB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JSM
History
Create componentMay 10, 2016
Other modificationMay 10, 2016
Initial releaseSep 14, 2016
External linksUniChem / ChemSpider / 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 12.01c76ncc(c1ccc(cc1)OCCOCCOCCOc2ccc(cc2)c3cnc4ncc(c4c3)C(c5c(ccc(NS(CCC)(=O)=O)c5F)F)=O)cc6c(cn7)C(c8c(ccc(c8F)NS(CCC)(=O)=O)F)=O
CACTVS 3.385CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(OCCOCCOCCOc5ccc(cc5)c6cnc7[nH]cc(C(=O)c8c(F)ccc(N[S](=O)(=O)CCC)c8F)c7c6)cc4
OpenEye OEToolkits 2.0.4CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)OCCOCCOCCOc5ccc(cc5)c6cc7c(c[nH]c7nc6)C(=O)c8c(ccc(c8F)NS(=O)(=O)CCC)F)F

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SMILES CANONICAL

CACTVS 3.385CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(OCCOCCOCCOc5ccc(cc5)c6cnc7[nH]cc(C(=O)c8c(F)ccc(N[S](=O)(=O)CCC)c8F)c7c6)cc4
OpenEye OEToolkits 2.0.4CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)OCCOCCOCCOc5ccc(cc5)c6cc7c(c[nH]c7nc6)C(=O)c8c(ccc(c8F)NS(=O)(=O)CCC)F)F

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InChI

InChI 1.03InChI=1S/C52H48F4N6O10S2/c1-3-23-73(65,66)61-43-15-13-41(53)45(47(43)55)49(63)39-29-59-51-37(39)25-33(27-57-51)31-5-9-35(10-6-31)71-21-19-69-17-18-70-20-22-72-36-11-7-32(8-12-36)34-26-38-40(30-60-52(38)58-28-34)50(64)46-42(54)14-16-44(48(46)56)62-74(67,68)24-4-2/h5-16,25-30,61-62H,3-4,17-24H2,1-2H3,(H,57,59)(H,58,60)

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InChIKey

InChI 1.03VESCTIQVMMXAQY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N'-{ethane-1,2-diylbis[oxyethane-2,1-diyloxy-4,1-phenylene-1H-pyrrolo[2,3-b]pyridine-5,3-diylcarbonyl(2,4-difluoro-3,1-phenylene)]}di(propane-1-sulfonamide)
OpenEye OEToolkits 2.0.4~{N}-[3-[[5-[4-[2-[2-[2-[4-[3-[2,6-bis(fluoranyl)-3-(propylsulfonylamino)phenyl]carbonyl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide

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PDB entries

Showing all 1 items

PDB-5jsm:
BRAFV600E Kinase Domain In Complex with Chemically Linked Vemurafenib Inhibitor VEM-3-VEM

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