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Y2J : Summary
Code ![](/pdbe/static/images/help.png)
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Y2J
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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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4-(5-chlorofuran-2-carbonyl)-N-(2-methoxyethyl)piperazine-1-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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C13 H18 Cl N3 O4
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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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315.753 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 |
N2(CCN(C(c1ccc(Cl)o1)=O)CC2)C(NCCOC)=O |
SMILES
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CACTVS |
3.385 |
COCCNC(=O)N1CCN(CC1)C(=O)c2oc(Cl)cc2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
COCCNC(=O)N1CCN(CC1)C(=O)c2ccc(o2)Cl |
Canonical SMILES
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CACTVS |
3.385 |
COCCNC(=O)N1CCN(CC1)C(=O)c2oc(Cl)cc2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
COCCNC(=O)N1CCN(CC1)C(=O)c2ccc(o2)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H18ClN3O4/c1-20-9-4-15-13(19)17-7-5-16(6-8-17)12(18)10-2-3-11(14)21-10/h2-3H,4-9H2,1H3,(H,15,19) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VHIWNIAUJINVEH-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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39 (21 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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2021-01-28
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Last modified at ![](/pdbe/static/images/help.png)
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2021-02-12
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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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