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T90 : Summary
Code ![](/pdbe/static/images/help.png)
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T90
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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-[4-methoxy-3-[[5-methyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
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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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C20 H21 N3 O2 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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367.465 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 |
COc1ccc(cc1CSc2nnc(C)n2Cc3ccccc3)C(C)=O |
SMILES
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OpenEye OEToolkits |
2.0.5 |
Cc1nnc(n1Cc2ccccc2)SCc3cc(ccc3OC)C(=O)C |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc(cc1CSc2nnc(C)n2Cc3ccccc3)C(C)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.5 |
Cc1nnc(n1Cc2ccccc2)SCc3cc(ccc3OC)C(=O)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H21N3O2S/c1-14(24)17-9-10-19(25-3)18(11-17)13-26-20-22-21-15(2)23(20)12-16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GBQPKTFARABQAW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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47 (26 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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2016-06-08
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Last modified at ![](/pdbe/static/images/help.png)
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2019-08-16
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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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