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- ChemComp-QXY: {4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}(4-ethylpiperazin... -

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Basic information

EntryDatabase: PDB chemical components / ID: QXY
NameName: {4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}(4-ethylpiperazin-1-yl)methanone

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Chemical information

Composition
Formula: C19H26N4O / Number of atoms: 50 / Formula weight: 326.436 / Formal charge: 0
Others

6vip

Type: non-polymer / PDB classification: HETAIN / Three letter code: QXY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VIP
History
Create componentJan 14, 2020
Initial releaseFeb 12, 2020
External linksUniChem / ChemSpider / 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 12.01C1CN(CCN1C(c2ccc(cc2)Cn3c(cc(n3)C)C)=O)CC
CACTVS 3.385CCN1CCN(CC1)C(=O)c2ccc(Cn3nc(C)cc3C)cc2
OpenEye OEToolkits 2.0.7CCN1CCN(CC1)C(=O)c2ccc(cc2)Cn3c(cc(n3)C)C

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SMILES CANONICAL

CACTVS 3.385CCN1CCN(CC1)C(=O)c2ccc(Cn3nc(C)cc3C)cc2
OpenEye OEToolkits 2.0.7CCN1CCN(CC1)C(=O)c2ccc(cc2)Cn3c(cc(n3)C)C

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InChI

InChI 1.03InChI=1S/C19H26N4O/c1-4-21-9-11-22(12-10-21)19(24)18-7-5-17(6-8-18)14-23-16(3)13-15(2)20-23/h5-8,13H,4,9-12,14H2,1-3H3

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InChIKey

InChI 1.03XFIDMUXINICVOV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}(4-ethylpiperazin-1-yl)methanone
OpenEye OEToolkits 2.0.7[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(4-ethylpiperazin-1-yl)methanone

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PDB entries

Showing all 1 items

PDB-6vip:
TUDOR DOMAIN OF TUMOR SUPPRESSOR P53BP1 WITH MFP-6008

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