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443 : Summary
Code ![](/pdbe/static/images/help.png)
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443
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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-(1-{(2S)-3-[(6-chloronaphthalen-2-yl)sulfonyl]-2-hydroxypropanoyl}piperidin-4-yl)tetrahydropyrimidin-2(1H)-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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C22 H26 Cl N3 O5 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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479.977 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 |
3.352 |
O[CH](C[S](=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)N3CC[CH](CC3)N4CCCNC4=O |
SMILES
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OpenEye OEToolkits |
1.7.0 |
c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)CC(C(=O)N3CCC(CC3)N4CCCNC4=O)O |
Canonical SMILES
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CACTVS |
3.352 |
O[C@H](C[S](=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)N3CC[C@@H](CC3)N4CCCNC4=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)C[C@H](C(=O)N3CCC(CC3)N4CCCNC4=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H26ClN3O5S/c23-17-4-2-16-13-19(5-3-15(16)12-17)32(30,31)14-20(27)21(28)25-10-6-18(7-11-25)26-9-1-8-24-22(26)29/h2-5,12-13,18,20,27H,1,6-11,14H2,(H,24,29)/t20-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GEHAEMCVKDPMKO-HXUWFJFHSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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58 (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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2009-11-10
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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