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- ChemComp-N78: ~{N}-[5-[4-[[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: N78
NameName: ~{N}-[5-[4-[[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethyloxy)phenyl]propanamide

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Chemical information

Composition
Formula: C32H28N6O5 / Number of atoms: 71 / Formula weight: 576.602 / Formal charge: 0
Others

6tg0

Type: non-polymer / PDB classification: HETAIN / Three letter code: N78 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TG0
History
Create componentNov 14, 2019
Initial releaseSep 30, 2020
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)Nc1cc(ccc1OCCO)c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3c2c(ncn3)Nc4ccc(cc4)CN5C(=O)c6ccccc6C5=O

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3c2c(ncn3)Nc4ccc(cc4)CN5C(=O)c6ccccc6C5=O

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InChI

InChI 1.03InChI=1S/C32H28N6O5/c1-2-27(40)37-25-15-20(9-12-26(25)43-14-13-39)24-16-33-29-28(24)30(35-18-34-29)36-21-10-7-19(8-11-21)17-38-31(41)22-5-3-4-6-23(22)32(38)42/h3-12,15-16,18,39H,2,13-14,17H2,1H3,(H,37,40)(H2,33,34,35,36)

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InChIKey

InChI 1.03ZTEPVLSNULOZJI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6tg0:
Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21a

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