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- ChemComp-EP6: 5'-[{cis-3-[2-(5-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: EP6
NameName: 5'-[{cis-3-[2-(5-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl}(propan-2-yl)amino]-5'-deoxyadenosine

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Chemical information

Composition
Formula: C30H42N8O3 / Number of atoms: 83 / Formula weight: 562.706 / Formal charge: 0
Others

4hra

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EP6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HRA
History
Create componentNov 8, 2012
Initial releaseJul 31, 2013
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 12.01n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN(C(C)C)C6CC(CCc5nc4cc(ccc4n5)C(C)(C)C)C6)N
CACTVS 3.370CC(C)N(C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)[CH]4C[CH](CCc5[nH]c6ccc(cc6n5)C(C)(C)C)C4
OpenEye OEToolkits 1.7.6CC(C)N(CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C4CC(C4)CCc5[nH]c6ccc(cc6n5)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.370CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@H]4C[C@@H](CCc5[nH]c6ccc(cc6n5)C(C)(C)C)C4
OpenEye OEToolkits 1.7.6CC(C)N(C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)C4CC(C4)CCc5[nH]c6ccc(cc6n5)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1

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InChIKey

InChI 1.03LXFOLMYKSYSZQS-LURJZOHASA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-[{cis-3-[2-(5-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl}(propan-2-yl)amino]-5'-deoxyadenosine
OpenEye OEToolkits 1.7.6(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(5-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-yl-amino]methyl]oxolane-3,4-diol

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PDB entries

Showing all 1 items

PDB-4hra:
Crystal Structure of DOT1L in Complex with EPZ-5676

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