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JLD : Summary
Code ![](/pdbe/static/images/help.png)
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JLD
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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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[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol
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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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C13 H18 F N 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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223.287 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 |
c2(C1CCN(C)CC1CO)ccc(cc2)F |
SMILES
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CACTVS |
3.385 |
CN1CC[CH]([CH](CO)C1)c2ccc(F)cc2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CN1CCC(C(C1)CO)c2ccc(cc2)F |
Canonical SMILES
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CACTVS |
3.385 |
CN1CC[C@H]([C@H](CO)C1)c2ccc(F)cc2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CN1CC[C@H]([C@@H](C1)CO)c2ccc(cc2)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H18FNO/c1-15-7-6-13(11(8-15)9-16)10-2-4-12(14)5-3-10/h2-5,11,13,16H,6-9H2,1H3/t11-,13-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | CXRHUYYZISIIMT-AAEUAGOBSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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34 (16 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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2018-09-11
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Last modified at ![](/pdbe/static/images/help.png)
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2018-10-05
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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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