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ER8 : Summary
Code ![](/pdbe/static/images/help.png)
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ER8
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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}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]ethanamide
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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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C23 H28 Cl N5 O3
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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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457.953 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 |
CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)c3c(cnc(n3)NC4CCOCC4)Cl |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)c3c(cnc(n3)NC4CCOCC4)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H28ClN5O3/c1-23(2,3)28-19(30)13-29-12-15-5-4-14(10-17(15)21(29)31)20-18(24)11-25-22(27-20)26-16-6-8-32-9-7-16/h4-5,10-11,16H,6-9,12-13H2,1-3H3,(H,28,30)(H,25,26,27) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZREYQWDDINYDOY-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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60 (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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2018-04-11
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Last modified at ![](/pdbe/static/images/help.png)
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2018-05-25
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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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