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- ChemComp-HG8: (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-et... -

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Basic information

EntryDatabase: PDB chemical components / ID: HG8
NameName: (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one

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Chemical information

Composition
Formula: C29H38N6O2S / Number of atoms: 76 / Formula weight: 534.716 / Formal charge: 0
Others

6q3z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HG8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q3Z
History
Create componentDec 5, 2018
Initial releaseMar 6, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[CH](CC)N(Cc4scc(C)c4)c3n2)C5CCN(C)CC5
OpenEye OEToolkits 2.0.6CCC1C(=O)N(c2cnc(nc2N1Cc3cc(cs3)C)Nc4ccc(cc4OCC)C5CCN(CC5)C)C

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SMILES CANONICAL

CACTVS 3.385CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[C@@H](CC)N(Cc4scc(C)c4)c3n2)C5CCN(C)CC5
OpenEye OEToolkits 2.0.6CC[C@@H]1C(=O)N(c2cnc(nc2N1Cc3cc(cs3)C)Nc4ccc(cc4OCC)C5CCN(CC5)C)C

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InChI

InChI 1.03InChI=1S/C29H38N6O2S/c1-6-24-28(36)34(5)25-16-30-29(32-27(25)35(24)17-22-14-19(3)18-38-22)31-23-9-8-21(15-26(23)37-7-2)20-10-12-33(4)13-11-20/h8-9,14-16,18,20,24H,6-7,10-13,17H2,1-5H3,(H,30,31,32)/t24-/m1/s1

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InChIKey

InChI 1.03RKWOVOVDWBRGQO-XMMPIXPASA-N

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PDB entries

Showing all 1 items

PDB-6q3z:
Crystal structure of the first bromodomain of human BRD4 in complex with the inhibitor 16k

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