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532 : Summary
Code ![](/pdbe/static/images/help.png)
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532
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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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(5S)-2-amino-3-methyl-5-[3-(pyridin-3-yl)phenyl]-5-(thiophen-3-yl)-3,5-dihydro-4H-imidazol-4-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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C19 H16 N4 O 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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348.422 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=C4N(C(=NC4(c1ccsc1)c3cccc(c2cccnc2)c3)N)C |
SMILES
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CACTVS |
3.370 |
CN1C(=N[C](C1=O)(c2cscc2)c3cccc(c3)c4cccnc4)N |
SMILES
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OpenEye OEToolkits |
1.7.2 |
CN1C(=O)C(N=C1N)(c2cccc(c2)c3cccnc3)c4ccsc4 |
Canonical SMILES
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CACTVS |
3.370 |
CN1C(=N[C@](C1=O)(c2cscc2)c3cccc(c3)c4cccnc4)N |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
CN1C(=O)[C@](N=C1N)(c2cccc(c2)c3cccnc3)c4ccsc4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H16N4OS/c1-23-17(24)19(22-18(23)20,16-7-9-25-12-16)15-6-2-4-13(10-15)14-5-3-8-21-11-14/h2-12H,1H3,(H2,20,22)/t19-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AOGBXAFIKRFUPJ-IBGZPJMESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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41 (25 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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2011-06-03
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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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