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R79 : Summary
Code ![](/pdbe/static/images/help.png)
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R79
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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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N-(6-{[3-(4-BROMOPHENYL)-1,2-BENZISOTHIAZOL-6-YL]OXY}HEXYL)-N-METHYLPROP-2-EN-1-AMINE
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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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C23 H27 Br N2 O 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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459.442 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 |
Brc3ccc(c2nsc1cc(OCCCCCCN(C\C=C)C)ccc12)cc3 |
SMILES
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CACTVS |
3.341 |
CN(CCCCCCOc1ccc2c(snc2c3ccc(Br)cc3)c1)CC=C |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CN(CCCCCCOc1ccc2c(c1)snc2c3ccc(cc3)Br)CC=C |
Canonical SMILES
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CACTVS |
3.341 |
CN(CCCCCCOc1ccc2c(snc2c3ccc(Br)cc3)c1)CC=C |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[N@@](CCCCCCOc1ccc2c(c1)snc2c3ccc(cc3)Br)CC=C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UCIDPJLYUKNYFZ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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55 (28 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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2002-08-25
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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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