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A54 : Summary
Code ![](/pdbe/static/images/help.png)
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A54
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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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2-[(1R)-3-amino-1-phenyl-propoxy]-4-chloro-benzonitrile
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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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C16 H15 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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286.756 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.352 |
NCC[CH](Oc1cc(Cl)ccc1C#N)c2ccccc2 |
SMILES
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OpenEye OEToolkits |
1.6.1 |
c1ccc(cc1)C(CCN)Oc2cc(ccc2C#N)Cl |
Canonical SMILES
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CACTVS |
3.352 |
NCC[C@@H](Oc1cc(Cl)ccc1C#N)c2ccccc2 |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
c1ccc(cc1)[C@@H](CCN)Oc2cc(ccc2C#N)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H15ClN2O/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GPCXUXJZOSOVLY-OAHLLOKOSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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35 (20 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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2010-12-19
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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