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- ChemComp-JVM: 1-(4-{5-[(piperidin-4-yl)methoxy]-3-[4-(1H-pyrazol-4-yl)phenyl]py... -

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Basic information

EntryDatabase: PDB chemical components / ID: JVM
NameName: 1-(4-{5-[(piperidin-4-yl)methoxy]-3-[4-(1H-pyrazol-4-yl)phenyl]pyrazin-2-yl}phenyl)methanamine

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Chemical information

Composition
Formula: C26H28N6O / Number of atoms: 61 / Formula weight: 440.54 / Formal charge: 0
Others

6mo2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JVM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MO2
History
Create componentOct 4, 2018
Initial releaseMay 15, 2019
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01NCc1ccc(cc1)c2ncc(nc2c4ccc(c3cnnc3)cc4)OCC5CCNCC5
CACTVS 3.385NCc1ccc(cc1)c2ncc(OCC3CCNCC3)nc2c4ccc(cc4)c5c[nH]nc5
OpenEye OEToolkits 2.0.6c1cc(ccc1CN)c2c(nc(cn2)OCC3CCNCC3)c4ccc(cc4)c5c[nH]nc5

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SMILES CANONICAL

CACTVS 3.385NCc1ccc(cc1)c2ncc(OCC3CCNCC3)nc2c4ccc(cc4)c5c[nH]nc5
OpenEye OEToolkits 2.0.6c1cc(ccc1CN)c2c(nc(cn2)OCC3CCNCC3)c4ccc(cc4)c5c[nH]nc5

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InChI

InChI 1.03InChI=1S/C26H28N6O/c27-13-18-1-3-21(4-2-18)25-26(22-7-5-20(6-8-22)23-14-30-31-15-23)32-24(16-29-25)33-17-19-9-11-28-12-10-19/h1-8,14-16,19,28H,9-13,17,27H2,(H,30,31)

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InChIKey

InChI 1.03MYADMJMAENDCBG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(4-{5-[(piperidin-4-yl)methoxy]-3-[4-(1H-pyrazol-4-yl)phenyl]pyrazin-2-yl}phenyl)methanamine
OpenEye OEToolkits 2.0.6[4-[5-(piperidin-4-ylmethoxy)-3-[4-(1~{H}-pyrazol-4-yl)phenyl]pyrazin-2-yl]phenyl]methanamine

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PDB entries

Showing all 1 items

PDB-6mo2:
Structure of dengue virus protease with an allosteric Inhibitor that blocks replication

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