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SM3 : Summary
Code ![](/pdbe/static/images/help.png)
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SM3
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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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(1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC 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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C13 H14 B N O3 S
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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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275.131 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=C(NC(B(O)O)c1ccccc1)Cc2sccc2 |
SMILES
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CACTVS |
3.341 |
OB(O)[CH](NC(=O)Cc1sccc1)c2ccccc2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
B(C(c1ccccc1)NC(=O)Cc2cccs2)(O)O |
Canonical SMILES
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CACTVS |
3.341 |
OB(O)[C@@H](NC(=O)Cc1sccc1)c2ccccc2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
B([C@H](c1ccccc1)NC(=O)Cc2cccs2)(O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H14BNO3S/c16-12(9-11-7-4-8-19-11)15-13(14(17)18)10-5-2-1-3-6-10/h1-8,13,17-18H,9H2,(H,15,16)/t13-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LGJCDEZMANATFA-ZDUSSCGKSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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33 (19 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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2002-10-23
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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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