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RTS : Summary
Code ![](/pdbe/static/images/help.png)
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RTS
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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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(4S)-6-chloro-N-(isoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
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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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C22 H21 Cl N4 O4 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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472.945 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 |
CNC(=O)CN1CC(C)(c2cc(Cl)ccc2S1(=O)=O)C(=O)Nc1cncc2ccccc21 |
SMILES
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CACTVS |
3.385 |
CNC(=O)CN1C[C](C)(C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4[S]1(=O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1(CN(S(=O)(=O)c2c1cc(cc2)Cl)CC(=O)NC)C(=O)Nc3cncc4c3cccc4 |
Canonical SMILES
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CACTVS |
3.385 |
CNC(=O)CN1C[C@@](C)(C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4[S]1(=O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@]1(CN(S(=O)(=O)c2c1cc(cc2)Cl)CC(=O)NC)C(=O)Nc3cncc4c3cccc4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H21ClN4O4S/c1-22(21(29)26-18-11-25-10-14-5-3-4-6-16(14)18)13-27(12-20(28)24-2)32(30,31)19-8-7-15(23)9-17(19)22/h3-11H,12-13H2,1-2H3,(H,24,28)(H,26,29)/t22-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | CJGIVGQVTPDSHN-JOCHJYFZSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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53 (32 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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2023-08-22
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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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