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QC3 : Summary
Code ![](/pdbe/static/images/help.png)
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QC3
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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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(3S)-3-(3-chlorophenyl)-1-(isoquinolin-4-yl)pyrrolidin-2-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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C19 H15 Cl N2 O
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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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322.788 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 |
Clc1cccc(c1)C1CCN(c2cncc3ccccc23)C1=O |
SMILES
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CACTVS |
3.385 |
Clc1cccc(c1)[CH]2CCN(C2=O)c3cncc4ccccc34 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)cncc2N3CCC(C3=O)c4cccc(c4)Cl |
Canonical SMILES
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CACTVS |
3.385 |
Clc1cccc(c1)[C@@H]2CCN(C2=O)c3cncc4ccccc34 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)cncc2N3CC[C@H](C3=O)c4cccc(c4)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H15ClN2O/c20-15-6-3-5-13(10-15)17-8-9-22(19(17)23)18-12-21-11-14-4-1-2-7-16(14)18/h1-7,10-12,17H,8-9H2/t17-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RNKBROMGPBKNFK-KRWDZBQOSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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38 (23 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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2023-08-18
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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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