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6D7 : Summary
Code ![](/pdbe/static/images/help.png)
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6D7
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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)-orteronel
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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 H17 N3 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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307.346 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(c1cc2c(cc1)cc(C(NC)=O)cc2)(CCn4cncc34)O |
SMILES
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CACTVS |
3.385 |
CNC(=O)c1ccc2cc(ccc2c1)[C]3(O)CCn4cncc34 |
SMILES
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OpenEye OEToolkits |
2.0.4 |
CNC(=O)c1ccc2cc(ccc2c1)C3(CCn4c3cnc4)O |
Canonical SMILES
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CACTVS |
3.385 |
CNC(=O)c1ccc2cc(ccc2c1)[C@]3(O)CCn4cncc34 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
CNC(=O)c1ccc2cc(ccc2c1)[C@@]3(CCn4c3cnc4)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | OZPFIJIOIVJZMN-GOSISDBHSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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40 (23 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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2016-03-16
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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