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JJ2 : Summary
Code ![](/pdbe/static/images/help.png)
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JJ2
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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-[(3,4-dichlorophenyl)methyl]-5-[2-(dimethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-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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C18 H19 Cl2 N3 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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364.269 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CN(C)CCN1C=Cc2n(Cc3ccc(Cl)c(Cl)c3)ccc2C1=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CN(C)CCN1C=Cc2c(ccn2Cc3ccc(c(c3)Cl)Cl)C1=O |
Canonical SMILES
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CACTVS |
3.385 |
CN(C)CCN1C=Cc2n(Cc3ccc(Cl)c(Cl)c3)ccc2C1=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CN(C)CCN1C=Cc2c(ccn2Cc3ccc(c(c3)Cl)Cl)C1=O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H19Cl2N3O/c1-21(2)9-10-22-8-6-17-14(18(22)24)5-7-23(17)12-13-3-4-15(19)16(20)11-13/h3-8,11H,9-10,12H2,1-2H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PJFCDRDJURVQPH-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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43 (24 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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2019-02-27
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Last modified at ![](/pdbe/static/images/help.png)
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2020-03-13
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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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