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DLR : Summary
Code ![](/pdbe/static/images/help.png)
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DLR
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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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(2R)-3-benzyl-2-(1H-indazol-5-yl)-1,3-thiazolidin-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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C17 H15 N3 O 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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309.386 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 |
O=C2N(Cc1ccccc1)C(SC2)c4ccc3nncc3c4 |
SMILES
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CACTVS |
3.385 |
O=C1CS[CH](N1Cc2ccccc2)c3ccc4[nH]ncc4c3 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)CN2C(SCC2=O)c3ccc4c(c3)cn[nH]4 |
Canonical SMILES
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CACTVS |
3.385 |
O=C1CS[C@@H](N1Cc2ccccc2)c3ccc4[nH]ncc4c3 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)CN2[C@H](SCC2=O)c3ccc4c(c3)cn[nH]4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H15N3OS/c21-16-11-22-17(20(16)10-12-4-2-1-3-5-12)13-6-7-15-14(8-13)9-18-19-15/h1-9,17H,10-11H2,(H,18,19)/t17-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UIFSOMZAJQOGHJ-QGZVFWFLSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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37 (22 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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2015-01-29
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Last modified at ![](/pdbe/static/images/help.png)
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2015-10-02
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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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