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- ChemComp-NR5: 5-[[5-chloranyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: NR5
NameName: 5-[[5-chloranyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one

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Chemical information

Composition
Formula: C25H35ClN6O3 / Number of atoms: 70 / Formula weight: 503.037 / Formal charge: 0
Others

6ton

Type: non-polymer / PDB classification: HETAIN / Three letter code: NR5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TON
History
Create componentDec 11, 2019
Initial releaseApr 22, 2020
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

CACTVS 3.385CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3nc(ncc3Cl)N4CC(C)(C)OC(C)(C)C4)ccc12
OpenEye OEToolkits 2.0.7CC1(CN(CC(O1)(C)C)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl)C

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3nc(ncc3Cl)N4CC(C)(C)OC(C)(C)C4)ccc12
OpenEye OEToolkits 2.0.7CC1(CN(CC(O1)(C)C)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl)C

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InChI

InChI 1.03InChI=1S/C25H35ClN6O3/c1-23(2,34)10-11-32-19-12-16(8-9-18(19)30(7)22(32)33)28-20-17(26)13-27-21(29-20)31-14-24(3,4)35-25(5,6)15-31/h8-9,12-13,34H,10-11,14-15H2,1-7H3,(H,27,28,29)

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InChIKey

InChI 1.03BGCPLWWYPZAURQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6ton:
Crystal structure of human BCL6 BTB domain in complex with compound 25b

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