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S98 : Summary
Code ![](/pdbe/static/images/help.png)
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S98
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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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6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-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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C14 H12 N6 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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312.35 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=C1c2cc3nc(nc3cc2N=C(N)N1)NCc4sccc4 |
SMILES
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CACTVS |
3.341 |
NC1=Nc2cc3nc(NCc4sccc4)[nH]c3cc2C(=O)N1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N |
Canonical SMILES
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CACTVS |
3.341 |
NC1=Nc2cc3nc(NCc4sccc4)[nH]c3cc2C(=O)N1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C14H12N6OS/c15-13-17-9-5-11-10(4-8(9)12(21)20-13)18-14(19-11)16-6-7-2-1-3-22-7/h1-5H,6H2,(H2,16,18,19)(H3,15,17,20,21) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | IQKMJWDYMFWZRF-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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34 (22 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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2008-01-31
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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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