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- ChemComp-JWF: 5-[4-(4-methylpiperazin-1-yl)phenylamino]-2-(4-chlorophenyl)-6-(1... -

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Basic information

EntryDatabase: PDB chemical components / ID: JWF
NameName: 5-[4-(4-methylpiperazin-1-yl)phenylamino]-2-(4-chlorophenyl)-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone

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Chemical information

Composition
Formula: C23H23ClN8O / Number of atoms: 56 / Formula weight: 462.935 / Formal charge: 0
Others

4bty

Type: non-polymer / PDB classification: HETAIN / Three letter code: JWF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BTY
History
Create componentJun 19, 2013
Modify nameAug 28, 2013
Initial releaseDec 18, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01Clc5ccc(N4N=C(c1ncnn1)C(Nc3ccc(N2CCN(C)CC2)cc3)=CC4=O)cc5
CACTVS 3.385CN1CCN(CC1)c2ccc(NC3=CC(=O)N(N=C3c4[nH]ncn4)c5ccc(Cl)cc5)cc2
OpenEye OEToolkits 1.9.2CN1CCN(CC1)c2ccc(cc2)NC3=CC(=O)N(N=C3c4[nH]ncn4)c5ccc(cc5)Cl

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)c2ccc(NC3=CC(=O)N(N=C3c4[nH]ncn4)c5ccc(Cl)cc5)cc2
OpenEye OEToolkits 1.9.2CN1CCN(CC1)c2ccc(cc2)NC3=CC(=O)N(N=C3c4[nH]ncn4)c5ccc(cc5)Cl

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InChI

InChI 1.03InChI=1S/C23H23ClN8O/c1-30-10-12-31(13-11-30)18-8-4-17(5-9-18)27-20-14-21(33)32(19-6-2-16(24)3-7-19)29-22(20)23-25-15-26-28-23/h2-9,14-15,27H,10-13H2,1H3,(H,25,26,28)

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InChIKey

InChI 1.03QFOJWYRWOUEPJP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(4-chlorophenyl)-5-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-6-(1H-1,2,4-triazol-5-yl)pyridazin-3(2H)-one
OpenEye OEToolkits 1.9.22-(4-chlorophenyl)-5-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-6-(1H-1,2,4-triazol-5-yl)pyridazin-3-one

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PDB entries

Showing all 1 items

PDB-4bty:
Crystal structure of human vascular adhesion protein-1 in complex with pyridazinone inhibitors

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