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0R2 : Summary
Code ![](/pdbe/static/images/help.png)
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0R2
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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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[(3R,5R,6S)-1-[(2S)-1-tert-butoxy-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]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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C27 H31 Cl2 N O5
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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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520.445 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(OC(C)(C)C)C(N3C(=O)C(CC(c1cccc(Cl)c1)C3c2ccc(Cl)cc2)CC(=O)O)CC |
SMILES
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CACTVS |
3.370 |
CC[CH](N1[CH]([CH](C[CH](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3)C(=O)OC(C)(C)C |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CCC(C(=O)OC(C)(C)C)N1C(C(CC(C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl |
Canonical SMILES
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CACTVS |
3.370 |
CC[C@H](N1[C@@H]([C@H](C[C@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3)C(=O)OC(C)(C)C |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC[C@@H](C(=O)OC(C)(C)C)N1[C@@H]([C@H](C[C@@H](C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H31Cl2NO5/c1-5-22(26(34)35-27(2,3)4)30-24(16-9-11-19(28)12-10-16)21(17-7-6-8-20(29)13-17)14-18(25(30)33)15-23(31)32/h6-13,18,21-22,24H,5,14-15H2,1-4H3,(H,31,32)/t18-,21-,22+,24-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZEMLYWMOSZRCQL-UWSZBUKDSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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66 (35 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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2012-04-23
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Last modified at ![](/pdbe/static/images/help.png)
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2012-05-18
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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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