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- ChemComp-0BW: methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate -

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Basic information

EntryDatabase: PDB chemical components / ID: 0BW
NameName: methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate

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Chemical information

Composition
Formula: C21H25N3O4 / Number of atoms: 53 / Formula weight: 383.441 / Formal charge: 0
Others

3ur4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0BW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UR4
History
Create componentNov 28, 2011
External linksUniChem / ChemSpider / BindingDB / ChemicalBook / Nikkaji / PubChem / ZINC / 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(OC)c2ccc(c(NC(=O)c1cccc(OC)c1)c2)N3CCN(C)CC3
CACTVS 3.370COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c3cccc(OC)c3)c1
OpenEye OEToolkits 1.7.6CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(c3)OC)C(=O)OC

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SMILES CANONICAL

CACTVS 3.370COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c3cccc(OC)c3)c1
OpenEye OEToolkits 1.7.6CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(c3)OC)C(=O)OC

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InChI

InChI 1.03InChI=1S/C21H25N3O4/c1-23-9-11-24(12-10-23)19-8-7-16(21(26)28-3)14-18(19)22-20(25)15-5-4-6-17(13-15)27-2/h4-8,13-14H,9-12H2,1-3H3,(H,22,25)

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InChIKey

InChI 1.03ZPLBXOVTSNRBFB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
OpenEye OEToolkits 1.7.6methyl 3-[(3-methoxyphenyl)carbonylamino]-4-(4-methylpiperazin-1-yl)benzoate

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PDB entries

Showing all 1 items

PDB-3ur4:
Crystal structure of human WD repeat domain 5 with compound

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