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2HB : Summary
Code ![](/pdbe/static/images/help.png)
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2HB
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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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N-(5-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide
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Synonyms ![](/pdbe/static/images/help.png)
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G146034
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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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C21 H23 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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425.504 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=S5(=O)CCN(Cc4ccc(c2cccc1nc(nn12)NC(=O)C3CC3)cc4)CC5 |
SMILES
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CACTVS |
3.385 |
O=C(Nc1nn2c(cccc2c3ccc(CN4CC[S](=O)(=O)CC4)cc3)n1)C5CC5 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
c1cc(n2c(c1)nc(n2)NC(=O)C3CC3)c4ccc(cc4)CN5CCS(=O)(=O)CC5 |
Canonical SMILES
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CACTVS |
3.385 |
O=C(Nc1nn2c(cccc2c3ccc(CN4CC[S](=O)(=O)CC4)cc3)n1)C5CC5 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
c1cc(n2c(c1)nc(n2)NC(=O)C3CC3)c4ccc(cc4)CN5CCS(=O)(=O)CC5 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RIJLVEAXPNLDTC-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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53 (30 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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2014-03-28
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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