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1KY : Summary
Code ![](/pdbe/static/images/help.png)
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1KY
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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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6-({(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]non-9-yl}sulfonyl)-1,3-benzothiazol-2(3H)-one
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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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C24 H27 N3 O7 S2
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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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533.617 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=C2N(CCOc1ccc(OC)c(OC)c1)CC3N(C2CCC3)S(=O)(=O)c5ccc4c(SC(=O)N4)c5 |
SMILES
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CACTVS |
3.370 |
COc1ccc(OCCN2C[CH]3CCC[CH](N3[S](=O)(=O)c4ccc5NC(=O)Sc5c4)C2=O)cc1OC |
SMILES
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OpenEye OEToolkits |
1.7.6 |
COc1ccc(cc1OC)OCCN2CC3CCCC(C2=O)N3S(=O)(=O)c4ccc5c(c4)SC(=O)N5 |
Canonical SMILES
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CACTVS |
3.370 |
COc1ccc(OCCN2C[C@H]3CCC[C@H](N3[S](=O)(=O)c4ccc5NC(=O)Sc5c4)C2=O)cc1OC |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
COc1ccc(cc1OC)OCCN2C[C@H]3CCC[C@@H](C2=O)[N@@]3S(=O)(=O)c4ccc5c(c4)SC(=O)N5 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C24H27N3O7S2/c1-32-20-9-6-16(12-21(20)33-2)34-11-10-26-14-15-4-3-5-19(23(26)28)27(15)36(30,31)17-7-8-18-22(13-17)35-24(29)25-18/h6-9,12-13,15,19H,3-5,10-11,14H2,1-2H3,(H,25,29)/t15-,19+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VTROBZZFTVMDIJ-BEFAXECRSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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63 (36 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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2013-03-13
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Last modified at ![](/pdbe/static/images/help.png)
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2013-08-23
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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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