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8EH : Summary
Code ![](/pdbe/static/images/help.png)
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8EH
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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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(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-oxidanyl-propane-2-sulfonamide
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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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C24 H27 N7 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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525.58 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 |
COc1cccc(OC)c1n2c(N[S](=O)(=O)[CH](C)[CH](O)c3ncc(C)cn3)nnc2c4cccc(C)n4 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cccc(n1)c2nnc(n2c3c(cccc3OC)OC)NS(=O)(=O)C(C)C(c4ncc(cn4)C)O |
Canonical SMILES
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CACTVS |
3.385 |
COc1cccc(OC)c1n2c(N[S](=O)(=O)[C@@H](C)[C@H](O)c3ncc(C)cn3)nnc2c4cccc(C)n4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cccc(n1)c2nnc(n2c3c(cccc3OC)OC)NS(=O)(=O)[C@@H](C)[C@@H](c4ncc(cn4)C)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C24H27N7O5S/c1-14-12-25-22(26-13-14)21(32)16(3)37(33,34)30-24-29-28-23(17-9-6-8-15(2)27-17)31(24)20-18(35-4)10-7-11-19(20)36-5/h6-13,16,21,32H,1-5H3,(H,29,30)/t16-,21-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HNGYVRSMVVCWGF-KKSFZXQISA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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64 (37 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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2021-12-09
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Last modified at ![](/pdbe/static/images/help.png)
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2022-07-22
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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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