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- ChemComp-EVC: N-ethyl-2-[[4-[[4-(4-methylpiperazin-1-yl)-3-(2-morpholin-4-yleth... -

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Basic information

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

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Chemical information

Composition
Formula: C28H39N9O4S / Number of atoms: 81 / Formula weight: 597.732 / Formal charge: 0
Others

6lvk

Type: non-polymer / PDB classification: HETAIN / Three letter code: EVC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LVK
History
Create componentFeb 5, 2020
Initial releaseApr 8, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385CCN[S](=O)(=O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCN(C)CC4)c(OCCN5CCOCC5)c3)n2
OpenEye OEToolkits 2.0.7CCNS(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(c(c3)OCCN4CCOCC4)N5CCN(CC5)C

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SMILES CANONICAL

CACTVS 3.385CCN[S](=O)(=O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCN(C)CC4)c(OCCN5CCOCC5)c3)n2
OpenEye OEToolkits 2.0.7CCNS(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(c(c3)OCCN4CCOCC4)N5CCN(CC5)C

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InChI

InChI 1.03InChI=1S/C28H39N9O4S/c1-3-31-42(38,39)26-7-5-4-6-23(26)33-28-30-21-29-27(34-28)32-22-8-9-24(37-12-10-35(2)11-13-37)25(20-22)41-19-16-36-14-17-40-18-15-36/h4-9,20-21,31H,3,10-19H2,1-2H3,(H2,29,30,32,33,34)

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InChIKey

InChI 1.03FOZHPNQPNMFWAV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

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

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