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80A : Summary
Code ![](/pdbe/static/images/help.png)
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80A
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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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(R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]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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C18 H22 N2 O2
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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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298.379 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 |
O(c1ccc(cc1)C(O)c2ccncc2)CCN3CCCC3 |
SMILES
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CACTVS |
3.341 |
O[CH](c1ccncc1)c2ccc(OCCN3CCCC3)cc2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1C(c2ccncc2)O)OCCN3CCCC3 |
Canonical SMILES
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CACTVS |
3.341 |
O[C@@H](c1ccncc1)c2ccc(OCCN3CCCC3)cc2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1[C@H](c2ccncc2)O)OCCN3CCCC3 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H22N2O2/c21-18(16-7-9-19-10-8-16)15-3-5-17(6-4-15)22-14-13-20-11-1-2-12-20/h3-10,18,21H,1-2,11-14H2/t18-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | QQRJWLDQBNAQCC-GOSISDBHSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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44 (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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2009-01-20
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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