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- ChemComp-EZ6: 1-[5-[6-fluoranyl-8-(methylamino)-4-[3-(trifluoromethyl)pyrazol-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: EZ6
NameName: 1-[5-[6-fluoranyl-8-(methylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid

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Chemical information

Composition
Formula: C24H17F4N7O2 / Number of atoms: 54 / Formula weight: 511.431 / Formal charge: 0
Others

6m1j

Type: non-polymer / PDB classification: HETAIN / Three letter code: EZ6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6M1J
History
Create componentFeb 27, 2020
Initial releaseSep 2, 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 3.385CNc1cc(F)cc2c1[nH]c3ncc(c4cnc(nc4)C5(CC5)C(O)=O)c(n6ccc(n6)C(F)(F)F)c23
OpenEye OEToolkits 2.0.7CNc1cc(cc2c1[nH]c3c2c(c(cn3)c4cnc(nc4)C5(CC5)C(=O)O)n6ccc(n6)C(F)(F)F)F

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SMILES CANONICAL

CACTVS 3.385CNc1cc(F)cc2c1[nH]c3ncc(c4cnc(nc4)C5(CC5)C(O)=O)c(n6ccc(n6)C(F)(F)F)c23
OpenEye OEToolkits 2.0.7CNc1cc(cc2c1[nH]c3c2c(c(cn3)c4cnc(nc4)C5(CC5)C(=O)O)n6ccc(n6)C(F)(F)F)F

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InChI

InChI 1.03InChI=1S/C24H17F4N7O2/c1-29-15-7-12(25)6-13-17-19(35-5-2-16(34-35)24(26,27)28)14(10-30-20(17)33-18(13)15)11-8-31-21(32-9-11)23(3-4-23)22(36)37/h2,5-10,29H,3-4H2,1H3,(H,30,33)(H,36,37)

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InChIKey

InChI 1.03ANAKZQGZECWBHO-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6m1j:
The DNA Gyrase B ATP binding domain of PSEUDOMONAS AERUGINOSA in complex with compound 12x

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