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MS5 : Summary
Code ![](/pdbe/static/images/help.png)
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MS5
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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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7-methoxy-2-(3-methoxybenzyl)-1,2,3,4-tetrahydroisoquinolin-6-yl sulfamate
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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 H22 N2 O5 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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378.443 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=S(=O)(Oc1c(OC)cc2c(c1)CCN(C2)Cc3cccc(OC)c3)N |
SMILES
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CACTVS |
3.352 |
COc1cccc(CN2CCc3cc(O[S](N)(=O)=O)c(OC)cc3C2)c1 |
SMILES
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OpenEye OEToolkits |
1.6.1 |
COc1cccc(c1)CN2CCc3cc(c(cc3C2)OC)OS(=O)(=O)N |
Canonical SMILES
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CACTVS |
3.352 |
COc1cccc(CN2CCc3cc(O[S](N)(=O)=O)c(OC)cc3C2)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
COc1cccc(c1)C[N@]2CCc3cc(c(cc3C2)OC)OS(=O)(=O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H22N2O5S/c1-23-16-5-3-4-13(8-16)11-20-7-6-14-9-18(25-26(19,21)22)17(24-2)10-15(14)12-20/h3-5,8-10H,6-7,11-12H2,1-2H3,(H2,19,21,22) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BNHMNJHBVHWFAX-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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48 (26 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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2009-03-19
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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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