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- ChemComp-EVL: N-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: EVL
NameName: N-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide

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Chemical information

Composition
Formula: C28H39N9O3S / Number of atoms: 80 / Formula weight: 581.733 / Formal charge: 0
Others

6lvl

Type: non-polymer / PDB classification: HETAIN / Three letter code: EVL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LVL
History
Create componentFeb 5, 2020
Initial releaseApr 8, 2020
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

CACTVS 3.385CCN[S](=O)(=O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)n2
OpenEye OEToolkits 2.0.7CCNS(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(c(c3)OC)N4CCC(CC4)N5CCN(CC5)C

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SMILES CANONICAL

CACTVS 3.385CCN[S](=O)(=O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)n2
OpenEye OEToolkits 2.0.7CCNS(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(c(c3)OC)N4CCC(CC4)N5CCN(CC5)C

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InChI

InChI 1.03InChI=1S/C28H39N9O3S/c1-4-31-41(38,39)26-8-6-5-7-23(26)33-28-30-20-29-27(34-28)32-21-9-10-24(25(19-21)40-3)37-13-11-22(12-14-37)36-17-15-35(2)16-18-36/h5-10,19-20,22,31H,4,11-18H2,1-3H3,(H2,29,30,32,33,34)

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InChIKey

InChI 1.03YJUANBRSJHPDHJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6lvl:
Crystal structure of FGFR2 in complex with 1,3,5-triazine derivative

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