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T12 : Summary
Code ![](/pdbe/static/images/help.png)
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T12
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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-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIMIDAZOL-5-YL PIVALATE
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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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C22 H24 N4 O6
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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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440.449 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 |
10.04 |
[O-][N+](=O)c1cccc(c1)C(=O)Nc3nc2cc(OC(=O)C(C)(C)C)ccc2n3CCCO |
SMILES
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CACTVS |
3.341 |
CC(C)(C)C(=O)Oc1ccc2n(CCCO)c(NC(=O)c3cccc(c3)[N+]([O-])=O)nc2c1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)(C)C(=O)Oc1ccc2c(c1)nc(n2CCCO)NC(=O)c3cccc(c3)[N+](=O)[O-] |
Canonical SMILES
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CACTVS |
3.341 |
CC(C)(C)C(=O)Oc1ccc2n(CCCO)c(NC(=O)c3cccc(c3)[N+]([O-])=O)nc2c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)(C)C(=O)Oc1ccc2c(c1)nc(n2CCCO)NC(=O)c3cccc(c3)[N+](=O)[O-] |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | CEAYRKIZESVQSN-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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56 (32 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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2006-11-07
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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