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J0W : Summary
Code ![](/pdbe/static/images/help.png)
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J0W
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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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(E)-3-[4-(6-HYDROXY-2-ISOBUTYL-1-METHYL-3,4-DIHYDROISOQUINOLIN-1-YL)PHENYL]PROP-2-ENOIC ACID
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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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C23 H27 N O3
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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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365.465 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 |
3.385 |
CC(C)CN1CCc2cc(O)ccc2[C]1(C)c3ccc(C=CC(O)=O)cc3 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)CN1CCc2cc(ccc2C1(C)c3ccc(cc3)C=CC(=O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)CN1CCc2cc(O)ccc2[C@@]1(C)c3ccc(\C=C\C(O)=O)cc3 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)CN1CCc2cc(ccc2[C@@]1(C)c3ccc(cc3)/C=C/C(=O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H27NO3/c1-16(2)15-24-13-12-18-14-20(25)9-10-21(18)23(24,3)19-7-4-17(5-8-19)6-11-22(26)27/h4-11,14,16,25H,12-13,15H2,1-3H3,(H,26,27)/b11-6+/t23-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WIYPHWOCUFWQTJ-ZWPAVUJESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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54 (27 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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2015-12-14
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Last modified at ![](/pdbe/static/images/help.png)
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2016-02-05
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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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