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- ChemComp-GX3: 6-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]-2-(methylamino)-8-[3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: GX3
NameName: 6-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one
Synonyms: PRN1371

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Chemical information

Composition
Formula: C26H30Cl2N6O4 / Number of atoms: 68 / Formula weight: 561.46 / Formal charge: 0
Others

7d4z
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: GX3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7D4Z
History
Create componentSep 30, 2020
Modify synonymsMar 1, 2021
Initial releaseJan 12, 2022
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 3.385CNc1ncc2C=C(C(=O)N(CCCN3CCN(CC3)C(=O)C=C)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl
OpenEye OEToolkits 2.0.7CNc1ncc2c(n1)N(C(=O)C(=C2)c3c(c(cc(c3Cl)OC)OC)Cl)CCCN4CCN(CC4)C(=O)C=C

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SMILES CANONICAL

CACTVS 3.385CNc1ncc2C=C(C(=O)N(CCCN3CCN(CC3)C(=O)C=C)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl
OpenEye OEToolkits 2.0.7CNc1ncc2c(n1)N(C(=O)C(=C2)c3c(c(cc(c3Cl)OC)OC)Cl)CCCN4CCN(CC4)C(=O)C=C

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InChI

InChI 1.03InChI=1S/C26H30Cl2N6O4/c1-5-20(35)33-11-9-32(10-12-33)7-6-8-34-24-16(15-30-26(29-2)31-24)13-17(25(34)36)21-22(27)18(37-3)14-19(38-4)23(21)28/h5,13-15H,1,6-12H2,2-4H3,(H,29,30,31)

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InChIKey

InChI 1.03PUIXMSRTTHLNKI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7f3m:
Crystal structure of FGFR4 kinase domain with PRN1371

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