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0TM : Summary
Code ![](/pdbe/static/images/help.png)
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0TM
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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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2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide
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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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C19 H18 Cl N5 O3 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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431.896 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 |
Clc3cc(OC)c(OC)cc3c1nc(nc2c1c(C#N)cn2)SCC(=O)N(C)C |
SMILES
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CACTVS |
3.370 |
COc1cc(Cl)c(cc1OC)c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CN(C)C(=O)CSc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)OC)OC |
Canonical SMILES
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CACTVS |
3.370 |
COc1cc(Cl)c(cc1OC)c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CN(C)C(=O)CSc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)OC)OC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H18ClN5O3S/c1-25(2)15(26)9-29-19-23-17(16-10(7-21)8-22-18(16)24-19)11-5-13(27-3)14(28-4)6-12(11)20/h5-6,8H,9H2,1-4H3,(H,22,23,24) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JLZNENFSPWZCAG-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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47 (29 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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2012-06-07
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-01
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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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