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XHW : Summary
Code ![](/pdbe/static/images/help.png)
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XHW
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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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(5-chloranylpyridin-3-yl)-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]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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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 |
Clc1cncc(c1)C(=O)N2CCCN(CC2)Cc3ccccc3Cl |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(c(c1)CN2CCCN(CC2)C(=O)c3cc(cnc3)Cl)Cl |
Canonical SMILES
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CACTVS |
3.385 |
Clc1cncc(c1)C(=O)N2CCCN(CC2)Cc3ccccc3Cl |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(c(c1)CN2CCCN(CC2)C(=O)c3cc(cnc3)Cl)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H19Cl2N3O/c19-16-10-15(11-21-12-16)18(24)23-7-3-6-22(8-9-23)13-14-4-1-2-5-17(14)20/h1-2,4-5,10-12H,3,6-9,13H2 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PQQKYBGBGWHEEP-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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2023-11-02
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Last modified at ![](/pdbe/static/images/help.png)
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2024-02-02
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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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