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- ChemComp-R1W: ~{N}-[5-[4-chloranyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: R1W
NameName: ~{N}-[5-[4-chloranyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]propanamide

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Chemical information

Composition
Formula: C28H30ClN5O / Number of atoms: 65 / Formula weight: 488.024 / Formal charge: 0
Others

7a6i

Type: non-polymer / PDB classification: HETAIN / Three letter code: R1W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A6I
History
Create componentAug 25, 2020
Initial releaseFeb 23, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCC(=O)Nc1cc(ccc1C)c2c([nH]c3nccc(Cl)c23)c4ccc(cc4)N5CCN(C)CC5
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cc(ccc1C)c2c3c(ccnc3[nH]c2c4ccc(cc4)N5CCN(CC5)C)Cl

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1cc(ccc1C)c2c([nH]c3nccc(Cl)c23)c4ccc(cc4)N5CCN(C)CC5
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cc(ccc1C)c2c3c(ccnc3[nH]c2c4ccc(cc4)N5CCN(CC5)C)Cl

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InChI

InChI 1.03InChI=1S/C28H30ClN5O/c1-4-24(35)31-23-17-20(6-5-18(23)2)25-26-22(29)11-12-30-28(26)32-27(25)19-7-9-21(10-8-19)34-15-13-33(3)14-16-34/h5-12,17H,4,13-16H2,1-3H3,(H,30,32)(H,31,35)

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InChIKey

InChI 1.03NLGFTGWFBAHOPF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7a6i:
Crystal Structure of EGFR-T790M/V948R in Complex with LDC8201

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