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I63 : Summary
Code ![](/pdbe/static/images/help.png)
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I63
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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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{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic 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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C32 H41 N O9
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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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583.669 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 |
O=C(C(=O)C(C)(C)CC)N3C(C(=O)OC(c1cccc(OCC(=O)O)c1)CCc2ccc(OC)c(OC)c2)CCCC3 |
SMILES
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CACTVS |
3.370 |
CCC(C)(C)C(=O)C(=O)N1CCCC[CH]1C(=O)O[CH](CCc2ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc2ccc(c(c2)OC)OC)c3cccc(c3)OCC(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccc(c(c2)OC)OC)c3cccc(c3)OCC(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C32H41NO9/c1-6-32(2,3)29(36)30(37)33-17-8-7-12-24(33)31(38)42-25(22-10-9-11-23(19-22)41-20-28(34)35)15-13-21-14-16-26(39-4)27(18-21)40-5/h9-11,14,16,18-19,24-25H,6-8,12-13,15,17,20H2,1-5H3,(H,34,35)/t24-,25+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | CKUAMXWZIHXZJC-LOSJGSFVSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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83 (42 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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2012-02-28
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Last modified at ![](/pdbe/static/images/help.png)
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2012-05-11
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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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