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- ChemComp-VX1: 4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: VX1
NameName: 4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine

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Chemical information

Composition
Formula: C17H11ClN4O / Number of atoms: 34 / Formula weight: 322.748 / Formal charge: 0
Others

3bgp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VX1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BGP
History
Create componentNov 28, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / CompTox / DrugBank / PubChem / PubChem_TPharma / 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 10.04Clc4ccc(c1onc2ccc(cc12)c3nc(ncc3)N)cc4
CACTVS 3.341Nc1nccc(n1)c2ccc3noc(c4ccc(Cl)cc4)c3c2
OpenEye OEToolkits 1.5.0c1cc(ccc1c2c3cc(ccc3no2)c4ccnc(n4)N)Cl

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SMILES CANONICAL

CACTVS 3.341Nc1nccc(n1)c2ccc3noc(c4ccc(Cl)cc4)c3c2
OpenEye OEToolkits 1.5.0c1cc(ccc1c2c3cc(ccc3no2)c4ccnc(n4)N)Cl

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InChI

InChI 1.03InChI=1S/C17H11ClN4O/c18-12-4-1-10(2-5-12)16-13-9-11(3-6-15(13)22-23-16)14-7-8-20-17(19)21-14/h1-9H,(H2,19,20,21)

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InChIKey

InChI 1.03AQVFETGXIRKVAQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine
OpenEye OEToolkits 1.5.04-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-3bgp:
Human Pim-1 complexed with a benzoisoxazole inhibitor VX1

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