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- ChemComp-2LN: 1-[7-(3,4-dimethoxyphenyl)-9-{[(3R)-1-methylpiperidin-3-yl]methox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2LN
NameName: 1-[7-(3,4-dimethoxyphenyl)-9-{[(3R)-1-methylpiperidin-3-yl]methoxy}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propan-1-one

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Chemical information

Composition
Formula: C27H36N2O5 / Number of atoms: 70 / Formula weight: 468.585 / Formal charge: 0
Others

4nr6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2LN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NR6
History
Create componentNov 27, 2013
Initial releaseDec 18, 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 12.01O=C(N1Cc4c(OCC1)c(OCC2CCCN(C)C2)cc(c3ccc(OC)c(OC)c3)c4)CC
CACTVS 3.385CCC(=O)N1CCOc2c(C1)cc(cc2OC[CH]3CCCN(C)C3)c4ccc(OC)c(OC)c4
OpenEye OEToolkits 1.7.6CCC(=O)N1CCOc2c(cc(cc2OCC3CCCN(C3)C)c4ccc(c(c4)OC)OC)C1

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CCOc2c(C1)cc(cc2OC[C@@H]3CCCN(C)C3)c4ccc(OC)c(OC)c4
OpenEye OEToolkits 1.7.6CCC(=O)N1CCOc2c(cc(cc2OC[C@@H]3CCCN(C3)C)c4ccc(c(c4)OC)OC)C1

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InChI

InChI 1.03InChI=1S/C27H36N2O5/c1-5-26(30)29-11-12-33-27-22(17-29)13-21(20-8-9-23(31-3)24(14-20)32-4)15-25(27)34-18-19-7-6-10-28(2)16-19/h8-9,13-15,19H,5-7,10-12,16-18H2,1-4H3/t19-/m1/s1

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InChIKey

InChI 1.03YKNAKDFZAWQEEO-LJQANCHMSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[7-(3,4-dimethoxyphenyl)-9-{[(3R)-1-methylpiperidin-3-yl]methoxy}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propan-1-one
OpenEye OEToolkits 1.7.61-[7-(3,4-dimethoxyphenyl)-9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

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PDB entries

Showing all 1 items

PDB-4nr6:
Crystal structure of the bromodomain of human CREBBP in complex with an oxazepin ligand

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