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F1L : Summary
Code ![](/pdbe/static/images/help.png)
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F1L
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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-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide
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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 H27 Br N2 O3 S
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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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431.388 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 |
10.04 |
Brc1cc(c(OC)c(OC)c1)CN2CCC(NC(=O)CCCS)CC2 |
SMILES
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CACTVS |
3.341 |
COc1cc(Br)cc(CN2CCC(CC2)NC(=O)CCCS)c1OC |
SMILES
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OpenEye OEToolkits |
1.5.0 |
COc1cc(cc(c1OC)CN2CCC(CC2)NC(=O)CCCS)Br |
Canonical SMILES
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CACTVS |
3.341 |
COc1cc(Br)cc(CN2CCC(CC2)NC(=O)CCCS)c1OC |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
COc1cc(cc(c1OC)CN2CCC(CC2)NC(=O)CCCS)Br |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H27BrN2O3S/c1-23-16-11-14(19)10-13(18(16)24-2)12-21-7-5-15(6-8-21)20-17(22)4-3-9-25/h10-11,15,25H,3-9,12H2,1-2H3,(H,20,22) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HESMISSJMKCCAV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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52 (25 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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2008-03-20
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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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