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54R : Summary
Code ![](/pdbe/static/images/help.png)
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54R
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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N-(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)acetamide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C18 H21 Cl N2 O
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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316.825 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C(C)(NCCCNCc1ccc(c(c1)Cl)c2ccccc2)=O |
SMILES
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CACTVS |
3.385 |
CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CC(=O)NCCCNCc1ccc(c(c1)Cl)c2ccccc2 |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
CC(=O)NCCCNCc1ccc(c(c1)Cl)c2ccccc2 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H21ClN2O/c1-14(22)21-11-5-10-20-13-15-8-9-17(18(19)12-15)16-6-3-2-4-7-16/h2-4,6-9,12,20H,5,10-11,13H2,1H3,(H,21,22) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YKOOMRAFJFSHPY-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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43 (22 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2015-07-24
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Last modified at ![](/pdbe/static/images/help.png)
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2016-11-25
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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