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- ChemComp-8W0: propyl (3~{S})-4-[[(6~{R})-6-(aminomethyl)-5,6,7,8-tetrahydroacri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8W0
NameName: propyl (3~{S})-4-[[(6~{R})-6-(aminomethyl)-5,6,7,8-tetrahydroacridin-3-yl]carbonyl]-3-methyl-piperazine-1-carboxylate

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Chemical information

Composition
Formula: C24H32N4O3 / Number of atoms: 63 / Formula weight: 424.536 / Formal charge: 0
Others

5yjo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8W0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YJO
History
Create componentOct 12, 2017
Initial releaseOct 17, 2018
External linksUniChem / ChemSpider / 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 3.385CCCOC(=O)N1CCN([CH](C)C1)C(=O)c2ccc3cc4CC[CH](CN)Cc4nc3c2
OpenEye OEToolkits 2.0.6CCCOC(=O)N1CCN(C(C1)C)C(=O)c2ccc3cc4c(nc3c2)CC(CC4)CN

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SMILES CANONICAL

CACTVS 3.385CCCOC(=O)N1CCN([C@@H](C)C1)C(=O)c2ccc3cc4CC[C@@H](CN)Cc4nc3c2
OpenEye OEToolkits 2.0.6CCCOC(=O)N1CCN([C@H](C1)C)C(=O)c2ccc3cc4c(nc3c2)C[C@@H](CC4)CN

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InChI

InChI 1.03InChI=1S/C24H32N4O3/c1-3-10-31-24(30)27-8-9-28(16(2)15-27)23(29)20-7-6-19-12-18-5-4-17(14-25)11-21(18)26-22(19)13-20/h6-7,12-13,16-17H,3-5,8-11,14-15,25H2,1-2H3/t16-,17+/m0/s1

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InChIKey

InChI 1.03SKXOWPNKAZGYJW-DLBZAZTESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6propyl (3~{S})-4-[[(6~{R})-6-(aminomethyl)-5,6,7,8-tetrahydroacridin-3-yl]carbonyl]-3-methyl-piperazine-1-carboxylate

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PDB entries

Showing all 1 items

PDB-5yjo:
Crystal structure of SmyD3 in complex with covalent inhibitor 4

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