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- ChemComp-7VM: N-methyl-N-[(2-{1-[2-(methylamino)ethyl]piperidin-4-yl}pyridin-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7VM
NameName: N-methyl-N-[(2-{1-[2-(methylamino)ethyl]piperidin-4-yl}pyridin-4-yl)methyl]-3-phenoxybenzamide

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Chemical information

Composition
Formula: C28H34N4O2 / Number of atoms: 68 / Formula weight: 458.595 / Formal charge: 0
Others

5u4x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7VM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U4X
History
Create componentDec 8, 2016
Initial releaseDec 21, 2016
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 12.01C1CN(CCC1c2nccc(c2)CN(C)C(c4cc(Oc3ccccc3)ccc4)=O)CCNC
CACTVS 3.385CNCCN1CCC(CC1)c2cc(CN(C)C(=O)c3cccc(Oc4ccccc4)c3)ccn2
OpenEye OEToolkits 2.0.6CNCCN1CCC(CC1)c2cc(ccn2)CN(C)C(=O)c3cccc(c3)Oc4ccccc4

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SMILES CANONICAL

CACTVS 3.385CNCCN1CCC(CC1)c2cc(CN(C)C(=O)c3cccc(Oc4ccccc4)c3)ccn2
OpenEye OEToolkits 2.0.6CNCCN1CCC(CC1)c2cc(ccn2)CN(C)C(=O)c3cccc(c3)Oc4ccccc4

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InChI

InChI 1.03InChI=1S/C28H34N4O2/c1-29-15-18-32-16-12-23(13-17-32)27-19-22(11-14-30-27)21-31(2)28(33)24-7-6-10-26(20-24)34-25-8-4-3-5-9-25/h3-11,14,19-20,23,29H,12-13,15-18,21H2,1-2H3

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InChIKey

InChI 1.03VUIITYLFSAXKIQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-methyl-N-[(2-{1-[2-(methylamino)ethyl]piperidin-4-yl}pyridin-4-yl)methyl]-3-phenoxybenzamide
OpenEye OEToolkits 2.0.6~{N}-methyl-~{N}-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]pyridin-4-yl]methyl]-3-phenoxy-benzamide

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PDB entries

Showing all 1 items

PDB-5u4x:
Coactivator-associated arginine methyltransferase 1 with TP-064

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