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- ChemComp-0JH: tert-butyl (2S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0JH
NameName: tert-butyl (2S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate
Synonyms: (E)-tert-butyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate, bound form

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Chemical information

Composition
Formula: C24H29N5O3 / Number of atoms: 61 / Formula weight: 435.519 / Formal charge: 0
Others

4d9u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0JH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D9U
History
Create componentJan 23, 2012
Modify formulaApr 2, 2012
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / 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)C)C(C#N)Cc2c(c1c(ncnc1n2CCCO)N)c3ccc(cc3)C
CACTVS 3.370Cc1ccc(cc1)c2c(C[CH](C#N)C(=O)OC(C)(C)C)n(CCCO)c3ncnc(N)c23
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)c2c(n(c3c2c(ncn3)N)CCCO)CC(C#N)C(=O)OC(C)(C)C

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SMILES CANONICAL

CACTVS 3.370Cc1ccc(cc1)c2c(C[C@@H](C#N)C(=O)OC(C)(C)C)n(CCCO)c3ncnc(N)c23
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)c2c(n(c3c2c(ncn3)N)CCCO)C[C@@H](C#N)C(=O)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C24H29N5O3/c1-15-6-8-16(9-7-15)19-18(12-17(13-25)23(31)32-24(2,3)4)29(10-5-11-30)22-20(19)21(26)27-14-28-22/h6-9,14,17,30H,5,10-12H2,1-4H3,(H2,26,27,28)/t17-/m0/s1

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InChIKey

InChI 1.03YQNJEMHLWSEPFO-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl (2S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate
OpenEye OEToolkits 1.7.6tert-butyl (2S)-3-[4-azanyl-5-(4-methylphenyl)-7-(3-oxidanylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-propanoate

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PDB entries

Showing all 1 items

PDB-4d9u:
Rsk2 C-terminal Kinase Domain, (E)-tert-butyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate

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