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S9H : Summary
Code ![](/pdbe/static/images/help.png)
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S9H
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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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7-[2-[(4-methoxyphenyl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
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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 H20 N4 O2
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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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360.409 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 |
COc1ccc(Nc2nccc(n2)c3ccc4NC(=O)CCCc4c3)cc1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
COc1ccc(cc1)Nc2nccc(n2)c3ccc4c(c3)CCCC(=O)N4 |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc(Nc2nccc(n2)c3ccc4NC(=O)CCCc4c3)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
COc1ccc(cc1)Nc2nccc(n2)c3ccc4c(c3)CCCC(=O)N4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H20N4O2/c1-27-17-8-6-16(7-9-17)23-21-22-12-11-19(25-21)15-5-10-18-14(13-15)3-2-4-20(26)24-18/h5-13H,2-4H2,1H3,(H,24,26)(H,22,23,25) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RJPKXYNMTYJNMH-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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47 (27 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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2020-11-12
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Last modified at ![](/pdbe/static/images/help.png)
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2021-01-08
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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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