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- ChemComp-N7B: ~{N}-[2-(2-hydroxyethyloxy)-5-[4-[[1-(phenylmethyl)indazol-5-yl]a... -

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Basic information

EntryDatabase: PDB chemical components / ID: N7B
NameName: ~{N}-[2-(2-hydroxyethyloxy)-5-[4-[[1-(phenylmethyl)indazol-5-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide

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Chemical information

Composition
Formula: C31H29N7O3 / Number of atoms: 70 / Formula weight: 547.607 / Formal charge: 0
Others

6tfz

Type: non-polymer / PDB classification: HETAIN / Three letter code: N7B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TFZ
History
Create componentNov 14, 2019
Initial releaseSep 30, 2020
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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(Nc4ccc5n(Cc6ccccc6)ncc5c4)c23
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3c2c(ncn3)Nc4ccc5c(c4)cnn5Cc6ccccc6

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3ncnc(Nc4ccc5n(Cc6ccccc6)ncc5c4)c23
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3c2c(ncn3)Nc4ccc5c(c4)cnn5Cc6ccccc6

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InChI

InChI 1.03InChI=1S/C31H29N7O3/c1-2-28(40)37-25-15-21(8-11-27(25)41-13-12-39)24-17-32-30-29(24)31(34-19-33-30)36-23-9-10-26-22(14-23)16-35-38(26)18-20-6-4-3-5-7-20/h3-11,14-17,19,39H,2,12-13,18H2,1H3,(H,37,40)(H2,32,33,34,36)

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InChIKey

InChI 1.03JWMTXHVHBHZXTN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6tfz:
Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 19

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