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6BB : Summary
Code ![](/pdbe/static/images/help.png)
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6BB
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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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4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-[(piperidin-4-yl)methoxy]pyridine
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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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C20 H21 F N4 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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352.405 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 |
c3(c1ccncc1OCC2CCNCC2)cnn(c3)c4c(F)cccc4 |
SMILES
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CACTVS |
3.385 |
Fc1ccccc1n2cc(cn2)c3ccncc3OCC4CCNCC4 |
SMILES
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OpenEye OEToolkits |
2.0.4 |
c1ccc(c(c1)n2cc(cn2)c3ccncc3OCC4CCNCC4)F |
Canonical SMILES
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CACTVS |
3.385 |
Fc1ccccc1n2cc(cn2)c3ccncc3OCC4CCNCC4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
c1ccc(c(c1)n2cc(cn2)c3ccncc3OCC4CCNCC4)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H21FN4O/c21-18-3-1-2-4-19(18)25-13-16(11-24-25)17-7-10-23-12-20(17)26-14-15-5-8-22-9-6-15/h1-4,7,10-13,15,22H,5-6,8-9,14H2 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GZSRUYQFWHDLJI-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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47 (26 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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2016-03-01
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Last modified at ![](/pdbe/static/images/help.png)
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2016-05-27
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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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