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8NS : Summary
Code ![](/pdbe/static/images/help.png)
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8NS
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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-(cyclopropylmethyl)-10-(ethylsulfonyl)-2-methyl-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-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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C21 H23 N3 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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397.491 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 |
n4c5c3C(c1c(ccc(c1)S(CC)(=O)=O)N(CC2CC2)Cc3c4)=CN(C)C5=O |
SMILES
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CACTVS |
3.385 |
CC[S](=O)(=O)c1ccc2N(CC3CC3)Cc4c[nH]c5C(=O)N(C)C=C(c2c1)c45 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCS(=O)(=O)c1ccc2c(c1)C3=CN(C(=O)c4c3c(c[nH]4)CN2CC5CC5)C |
Canonical SMILES
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CACTVS |
3.385 |
CC[S](=O)(=O)c1ccc2N(CC3CC3)Cc4c[nH]c5C(=O)N(C)C=C(c2c1)c45 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCS(=O)(=O)c1ccc2c(c1)C3=CN(C(=O)c4c3c(c[nH]4)CN2CC5CC5)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H23N3O3S/c1-3-28(26,27)15-6-7-18-16(8-15)17-12-23(2)21(25)20-19(17)14(9-22-20)11-24(18)10-13-4-5-13/h6-9,12-13,22H,3-5,10-11H2,1-2H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RZNRQDHAAUZMFW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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51 (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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2017-02-22
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Last modified at ![](/pdbe/static/images/help.png)
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2017-06-16
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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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