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- ChemComp-R25: propan-2-yl 2-[[4-(4-azanylpiperidin-1-yl)-2-methoxy-phenyl]amino... -

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Basic information

EntryDatabase: PDB chemical components / ID: R25
NameName: propan-2-yl 2-[[4-(4-azanylpiperidin-1-yl)-2-methoxy-phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

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Chemical information

Composition
Formula: C29H34N6O3 / Number of atoms: 72 / Formula weight: 514.619 / Formal charge: 0
Others

7a6n
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: R25 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A6N
History
Create componentAug 26, 2020
Initial releaseMay 3, 2023
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 3.385COc1cc(ccc1Nc2ncc(C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34)N5CCC(N)CC5
OpenEye OEToolkits 2.0.7CC(C)OC(=O)c1cnc(nc1c2cn(c3c2cccc3)C)Nc4ccc(cc4OC)N5CCC(CC5)N

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1Nc2ncc(C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34)N5CCC(N)CC5
OpenEye OEToolkits 2.0.7CC(C)OC(=O)c1cnc(nc1c2cn(c3c2cccc3)C)Nc4ccc(cc4OC)N5CCC(CC5)N

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InChI

InChI 1.03InChI=1S/C29H34N6O3/c1-18(2)38-28(36)22-16-31-29(33-27(22)23-17-34(3)25-8-6-5-7-21(23)25)32-24-10-9-20(15-26(24)37-4)35-13-11-19(30)12-14-35/h5-10,15-19H,11-14,30H2,1-4H3,(H,31,32,33)

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InChIKey

InChI 1.03BUTQOIKDMKIAMT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7zyp:
Crystal Structure of EGFR-T790M/C797S in Complex with Reversible Aminopyrimidine 9

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