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RBX : Summary
Code ![](/pdbe/static/images/help.png)
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RBX
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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-2-[ethyl(methyl)sulfamoyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-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 H23 Cl N4 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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458.961 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 |
CCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21 |
SMILES
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CACTVS |
3.385 |
CCN(C)[S](=O)(=O)N1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCN(C)S(=O)(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl |
Canonical SMILES
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CACTVS |
3.385 |
CCN(C)[S](=O)(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCN(C)S(=O)(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H23ClN4O3S/c1-3-26(2)31(29,30)27-13-16-8-9-17(23)10-19(16)20(14-27)22(28)25-21-12-24-11-15-6-4-5-7-18(15)21/h4-12,20H,3,13-14H2,1-2H3,(H,25,28)/t20-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PKNUWHGBAIVWIT-HXUWFJFHSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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54 (31 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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