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- ChemComp-3UE: [4-(diphenylmethyl)piperazin-1-yl](3-methyl-4-nitrophenyl)methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: 3UE
NameName: [4-(diphenylmethyl)piperazin-1-yl](3-methyl-4-nitrophenyl)methanone

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Chemical information

Composition
Formula: C25H25N3O3 / Number of atoms: 56 / Formula weight: 415.484 / Formal charge: 0
Others

4rpu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3UE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RPU
History
Create componentNov 3, 2014
Initial releaseDec 9, 2015
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 12.01[O-][N+](=O)c1ccc(cc1C)C(=O)N4CCN(C(c2ccccc2)c3ccccc3)CC4
CACTVS 3.385Cc1cc(ccc1[N+]([O-])=O)C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4
OpenEye OEToolkits 1.7.6Cc1cc(ccc1[N+](=O)[O-])C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385Cc1cc(ccc1[N+]([O-])=O)C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4
OpenEye OEToolkits 1.7.6Cc1cc(ccc1[N+](=O)[O-])C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C25H25N3O3/c1-19-18-22(12-13-23(19)28(30)31)25(29)27-16-14-26(15-17-27)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,24H,14-17H2,1H3

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InChIKey

InChI 1.03FJZPDGSOVGNVJO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[4-(diphenylmethyl)piperazin-1-yl](3-methyl-4-nitrophenyl)methanone
OpenEye OEToolkits 1.7.6[4-(diphenylmethyl)piperazin-1-yl]-(3-methyl-4-nitro-phenyl)methanone

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PDB entries

Showing all 1 items

PDB-4rpu:
Crystal Structure of Human Presequence Protease in Complex with Inhibitor MitoBloCK-60

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