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7CR : Summary
Code ![](/pdbe/static/images/help.png)
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7CR
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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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[3,5-bis(chloranyl)phenyl]methyl 4-[(3~{R})-3-oxidanyl-3-(2-oxidanylidene-3~{H}-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
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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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C22 H23 Cl2 N3 O5
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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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480.341 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 |
O[CH](CCN1CCN(CC1)C(=O)OCc2cc(Cl)cc(Cl)c2)c3ccc4NC(=O)Oc4c3 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc2c(cc1C(CCN3CCN(CC3)C(=O)OCc4cc(cc(c4)Cl)Cl)O)OC(=O)N2 |
Canonical SMILES
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CACTVS |
3.385 |
O[C@H](CCN1CCN(CC1)C(=O)OCc2cc(Cl)cc(Cl)c2)c3ccc4NC(=O)Oc4c3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc2c(cc1[C@@H](CCN3CCN(CC3)C(=O)OCc4cc(cc(c4)Cl)Cl)O)OC(=O)N2 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H23Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12,19,28H,3-8,13H2,(H,25,29)/t19-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JESONUJDGUUYLO-LJQANCHMSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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55 (32 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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2016-10-05
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Last modified at ![](/pdbe/static/images/help.png)
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2017-08-11
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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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