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- ChemComp-72F: N-[3-({6-[(2S)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(2-methoxye... -

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Basic information

EntryDatabase: PDB chemical components / ID: 72F
NameName: N-[3-({6-[(2S)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
Synonyms: N-[3-({6-[(1E)-2-cyano-3-(methylamino)-3-oxoprop-1-en-1-yl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide inhibitor, bound form

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Chemical information

Composition
Formula: C31H27F3N6O3 / Number of atoms: 70 / Formula weight: 588.58 / Formal charge: 0
Others

5sys

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 72F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SYS
History
Create componentAug 15, 2016
Initial releaseAug 16, 2017
Modify synonymsMar 13, 2021
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

ACDLabs 12.01c4(C#Cc1c(ccc(c1)NC(=O)c2cccc(c2)C(F)(F)F)C)c3cncnc3n(CCOC)c4CC(C#N)C(=O)NC
CACTVS 3.385CNC(=O)[CH](Cc1n(CCOC)c2ncncc2c1C#Cc3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C)C#N
OpenEye OEToolkits 2.0.5Cc1ccc(cc1C#Cc2c3cncnc3n(c2CC(C#N)C(=O)NC)CCOC)NC(=O)c4cccc(c4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CNC(=O)[C@@H](Cc1n(CCOC)c2ncncc2c1C#Cc3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C)C#N
OpenEye OEToolkits 2.0.5Cc1ccc(cc1C#Cc2c3cncnc3n(c2C[C@@H](C#N)C(=O)NC)CCOC)NC(=O)c4cccc(c4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C31H27F3N6O3/c1-19-7-9-24(39-30(42)21-5-4-6-23(13-21)31(32,33)34)14-20(19)8-10-25-26-17-37-18-38-28(26)40(11-12-43-3)27(25)15-22(16-35)29(41)36-2/h4-7,9,13-14,17-18,22H,11-12,15H2,1-3H3,(H,36,41)(H,39,42)/t22-/m0/s1

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InChIKey

InChI 1.03JDCJZTAGQPRSAO-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3-({6-[(2S)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
OpenEye OEToolkits 2.0.5~{N}-[3-[2-[6-[(2~{S})-2-cyano-3-(methylamino)-3-oxidanylidene-propyl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-phenyl]-3-(trifluoromethyl)benzamide

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PDB entries

Showing all 1 items

PDB-5sys:
c-Src V281C bound to N-[3-({6-[(1E)-2-cyano-3-(methylamino)-3-oxoprop-1-en-1-yl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide inhibitor

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