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R7F : Summary
Code ![](/pdbe/static/images/help.png)
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R7F
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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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(4R)-6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-1,2,3,4-tetrahydroquinoline-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 H22 Cl N3 O2
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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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395.882 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 |
CC(C)(O)c1cc2c(cc1)cncc2NC(=O)C1CCNc2ccc(Cl)cc21 |
SMILES
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CACTVS |
3.385 |
CC(C)(O)c1ccc2cncc(NC(=O)[CH]3CCNc4ccc(Cl)cc34)c2c1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)(c1ccc2cncc(c2c1)NC(=O)C3CCNc4c3cc(cc4)Cl)O |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)(O)c1ccc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc34)c2c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)(c1ccc2cncc(c2c1)NC(=O)[C@@H]3CCNc4c3cc(cc4)Cl)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H22ClN3O2/c1-22(2,28)14-4-3-13-11-24-12-20(17(13)9-14)26-21(27)16-7-8-25-19-6-5-15(23)10-18(16)19/h3-6,9-12,16,25,28H,7-8H2,1-2H3,(H,26,27)/t16-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KLGKDNQJTAVAQU-MRXNPFEDSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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50 (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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2023-08-21
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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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