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- ChemComp-UCW: tert-butyl (4-(4-amino-1-(2-(4-(dimethylamino)piperidin-1-yl)ethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: UCW
NameName: tert-butyl (4-(4-amino-1-(2-(4-(dimethylamino)piperidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)carbamate
Synonyms: ~{tert}-butyl ~{N}-[4-[4-azanyl-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxy-phenyl]carbamate

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Chemical information

Composition
Formula: C26H38N8O3 / Number of atoms: 75 / Formula weight: 510.632 / Formal charge: 0
Others

7ng7

Type: non-polymer / PDB classification: HETAIN / Three letter code: UCW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NG7
History
Create componentFeb 10, 2021
Initial releaseSep 15, 2021
External linksUniChem / ChemSpider / BindingDB / GtoPharmacology / Nikkaji / PubChem / SureChEMBL / 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

CACTVS 3.385COc1cc(ccc1NC(=O)OC(C)(C)C)c2nn(CCN3CCC(CC3)N(C)C)c4ncnc(N)c24
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)Nc1ccc(cc1OC)c2c3c(ncnc3n(n2)CCN4CCC(CC4)N(C)C)N

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1NC(=O)OC(C)(C)C)c2nn(CCN3CCC(CC3)N(C)C)c4ncnc(N)c24
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)Nc1ccc(cc1OC)c2c3c(ncnc3n(n2)CCN4CCC(CC4)N(C)C)N

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InChI

InChI 1.03InChI=1S/C26H38N8O3/c1-26(2,3)37-25(35)30-19-8-7-17(15-20(19)36-6)22-21-23(27)28-16-29-24(21)34(31-22)14-13-33-11-9-18(10-12-33)32(4)5/h7-8,15-16,18H,9-14H2,1-6H3,(H,30,35)(H2,27,28,29)

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InChIKey

InChI 1.03GMPQGWXPDRNCBL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ng7:
Src kinase bound to eCF506 trapped in inactive conformation

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