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- ChemComp-0JG: methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-(4-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0JG
NameName: methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate
Synonyms: (E)-methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate

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Chemical information

Composition
Formula: C21H21N5O3 / Number of atoms: 50 / Formula weight: 391.423 / Formal charge: 0
Others

4d9t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0JG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D9T
History
Create componentJan 23, 2012
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 12.01O=C(OC)C(C#N)Cc2c(c1c(ncnc1n2/C=C/CO)N)c3ccc(cc3)C
CACTVS 3.370COC(=O)[CH](Cc1n(C=CCO)c2ncnc(N)c2c1c3ccc(C)cc3)C#N
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)c2c(n(c3c2c(ncn3)N)C=CCO)CC(C#N)C(=O)OC

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SMILES CANONICAL

CACTVS 3.370COC(=O)[C@@H](Cc1n(/C=C/CO)c2ncnc(N)c2c1c3ccc(C)cc3)C#N
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)c2c(n(c3c2c(ncn3)N)/C=C/CO)C[C@@H](C#N)C(=O)OC

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InChI

InChI 1.03InChI=1S/C21H21N5O3/c1-13-4-6-14(7-5-13)17-16(10-15(11-22)21(28)29-2)26(8-3-9-27)20-18(17)19(23)24-12-25-20/h3-8,12,15,27H,9-10H2,1-2H3,(H2,23,24,25)/b8-3+/t15-/m0/s1

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InChIKey

InChI 1.03ZJERBAYUHUAUBE-GZTQLTBSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate
OpenEye OEToolkits 1.7.6methyl (2S)-3-[4-azanyl-5-(4-methylphenyl)-7-[(E)-3-oxidanylprop-1-enyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-propanoate

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PDB entries

Showing all 1 items

PDB-4d9t:
Rsk2 C-terminal Kinase Domain with inhibitor (E)-methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate

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