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- ChemComp-EUW: 2-[[2-[[4-[[[3,4-bis(oxidanylidene)-2-[2-(propanoylamino)ethylami... -

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Basic information

EntryDatabase: PDB chemical components / ID: EUW
NameName: 2-[[2-[[4-[[[3,4-bis(oxidanylidene)-2-[2-(propanoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]phenyl]amino]-5-chloranyl-pyrimidin-4-yl]amino]-~{N}-methyl-benzamide

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Chemical information

Composition
Formula: C28H29ClN8O4 / Number of atoms: 70 / Formula weight: 577.034 / Formal charge: 0
Others

6gcx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EUW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GCX
History
Create componentApr 19, 2018
Initial releaseMay 1, 2019
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

CACTVS 3.385CCC(=O)NCCNC1=C(NCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)C(=O)C1=O
OpenEye OEToolkits 2.0.6CCC(=O)NCCNC1=C(C(=O)C1=O)NCc2ccc(cc2)Nc3ncc(c(n3)Nc4ccccc4C(=O)NC)Cl

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SMILES CANONICAL

CACTVS 3.385CCC(=O)NCCNC1=C(NCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)C(=O)C1=O
OpenEye OEToolkits 2.0.6CCC(=O)NCCNC1=C(C(=O)C1=O)NCc2ccc(cc2)Nc3ncc(c(n3)Nc4ccccc4C(=O)NC)Cl

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InChI

InChI 1.03InChI=1S/C28H29ClN8O4/c1-3-21(38)31-12-13-32-22-23(25(40)24(22)39)33-14-16-8-10-17(11-9-16)35-28-34-15-19(29)26(37-28)36-20-7-5-4-6-18(20)27(41)30-2/h4-11,15,32-33H,3,12-14H2,1-2H3,(H,30,41)(H,31,38)(H2,34,35,36,37)

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InChIKey

InChI 1.03DZXHGBLWWMPIRK-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6gcr:
Focal Adhesion Kinase catalytic domain in complex with irreversible inhibitor

PDB-6gcx:
Focal Adhesion Kinase catalytic domain in complex with irreversible inhibitor

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