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- ChemComp-0QJ: 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(methyl)amino... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0QJ
NameName: 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(methyl)amino]-5'-deoxyadenosine

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Chemical information

Composition
Formula: C25H36N8O4 / Number of atoms: 73 / Formula weight: 512.605 / Formal charge: 0
Others

4ekg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0QJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EKG
History
Create componentApr 12, 2012
Initial releaseOct 12, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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

ACDLabs 12.01O=C(Nc1ccc(cc1)C(C)(C)C)NCCCN(C)CC4OC(n3cnc2c(ncnc23)N)C(O)C4O
CACTVS 3.370CN(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 1.7.6CC(C)(C)c1ccc(cc1)NC(=O)NCCCN(C)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

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SMILES CANONICAL

CACTVS 3.370CN(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 1.7.6CC(C)(C)c1ccc(cc1)NC(=O)NCCCN(C)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O

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InChI

InChI 1.03InChI=1S/C25H36N8O4/c1-25(2,3)15-6-8-16(9-7-15)31-24(36)27-10-5-11-32(4)12-17-19(34)20(35)23(37-17)33-14-30-18-21(26)28-13-29-22(18)33/h6-9,13-14,17,19-20,23,34-35H,5,10-12H2,1-4H3,(H2,26,28,29)(H2,27,31,36)/t17-,19-,20-,23-/m1/s1

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InChIKey

InChI 1.03DHTNDMXCZIAPMX-ZDXOVATRSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(methyl)amino]-5'-deoxyadenosine
OpenEye OEToolkits 1.7.61-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-amino]propyl]-3-(4-tert-butylphenyl)urea

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PDB entries

Showing all 1 items

PDB-4ekg:
Crystal Structure of DOT1L in Complex with EPZ003696

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