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ONJ : Summary
Code ![](/pdbe/static/images/help.png)
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ONJ
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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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(1,3-dihydro-2H-isoindol-2-yl){3-[(3,4-dimethylphenyl)sulfanyl]-4-hydroxyphenyl}methanone
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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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C23 H21 N O2 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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375.483 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 |
c1(cc(c(cc1)O)Sc2cc(c(cc2)C)C)C(N3Cc4c(C3)cccc4)=O |
SMILES
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CACTVS |
3.385 |
Cc1ccc(Sc2cc(ccc2O)C(=O)N3Cc4ccccc4C3)cc1C |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccc(cc1C)Sc2cc(ccc2O)C(=O)N3Cc4ccccc4C3 |
Canonical SMILES
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CACTVS |
3.385 |
Cc1ccc(Sc2cc(ccc2O)C(=O)N3Cc4ccccc4C3)cc1C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccc(cc1C)Sc2cc(ccc2O)C(=O)N3Cc4ccccc4C3 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H21NO2S/c1-15-7-9-20(11-16(15)2)27-22-12-17(8-10-21(22)25)23(26)24-13-18-5-3-4-6-19(18)14-24/h3-12,25H,13-14H2,1-2H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AXEQZLWHIYQNKM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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48 (27 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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2019-07-01
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Last modified at ![](/pdbe/static/images/help.png)
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2021-02-26
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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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