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PV3 : Summary
Code
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PV3
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One-letter code
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X
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Molecule name
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1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-4-yl)methyl]methanamine
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Systematic names
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Formula
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C20 H19 Cl N2 O
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Formal charge
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0
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Molecular weight
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338.831 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Clc1cccc(c1)COc1ccccc1CNCc1ccncc1 |
SMILES
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CACTVS |
3.385 |
Clc1cccc(COc2ccccc2CNCc3ccncc3)c1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(c(c1)CNCc2ccncc2)OCc3cccc(c3)Cl |
Canonical SMILES
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CACTVS |
3.385 |
Clc1cccc(COc2ccccc2CNCc3ccncc3)c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(c(c1)CNCc2ccncc2)OCc3cccc(c3)Cl |
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IUPAC InChI | InChI=1S/C20H19ClN2O/c21-19-6-3-4-17(12-19)15-24-20-7-2-1-5-18(20)14-23-13-16-8-10-22-11-9-16/h1-12,23H,13-15H2 |
IUPAC InChI key | YRYYIHISROZCQD-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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43 (24 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2022-05-31
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Last modified at
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2022-09-09
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Status
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Released
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Obsoleted
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Not Assigned
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