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KL6 : Summary
Code ![](/pdbe/static/images/help.png)
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KL6
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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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1-{2-[(methanesulfonyl)amino]ethyl}-1,2,3,4-tetrahydroquinoline-7-sulfonamide
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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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C12 H19 N3 O4 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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333.427 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 |
NS(=O)(=O)c1ccc2CCCN(CCNS(C)(=O)=O)c2c1 |
SMILES
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CACTVS |
3.385 |
C[S](=O)(=O)NCCN1CCCc2ccc(cc12)[S](N)(=O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CS(=O)(=O)NCCN1CCCc2c1cc(cc2)S(=O)(=O)N |
Canonical SMILES
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CACTVS |
3.385 |
C[S](=O)(=O)NCCN1CCCc2ccc(cc12)[S](N)(=O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CS(=O)(=O)NCCN1CCCc2c1cc(cc2)S(=O)(=O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C12H19N3O4S2/c1-20(16,17)14-6-8-15-7-2-3-10-4-5-11(9-12(10)15)21(13,18)19/h4-5,9,14H,2-3,6-8H2,1H3,(H2,13,18,19) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | QNNCYWWAACHETJ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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40 (21 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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2023-08-14
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Last modified at ![](/pdbe/static/images/help.png)
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2023-11-03
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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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