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UN8 : Summary
Code
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UN8
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One-letter code
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X
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Molecule name
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N-(4-{[3-BUTYL-1-(2-FLUOROBENZYL)-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YL]METHYL}PHENYL)-1-METHYL-1H-IMIDAZOLE-4-SULFONAMIDE
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Systematic names
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Formula
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C27 H28 F N7 O4 S
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Formal charge
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0
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Molecular weight
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565.619 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=S(=O)(c1ncn(c1)C)Nc2ccc(cc2)Cc4nc3N(C(=O)N(C(=O)c3n4)Cc5ccccc5F)CCCC |
SMILES
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CACTVS |
3.341 |
CCCCN1C(=O)N(Cc2ccccc2F)C(=O)c3[nH]c(Cc4ccc(N[S](=O)(=O)c5cn(C)cn5)cc4)nc13 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCN1c2c([nH]c(n2)Cc3ccc(cc3)NS(=O)(=O)c4cn(cn4)C)C(=O)N(C1=O)Cc5ccccc5F |
Canonical SMILES
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CACTVS |
3.341 |
CCCCN1C(=O)N(Cc2ccccc2F)C(=O)c3[nH]c(Cc4ccc(N[S](=O)(=O)c5cn(C)cn5)cc4)nc13 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCN1c2c([nH]c(n2)Cc3ccc(cc3)NS(=O)(=O)c4cn(cn4)C)C(=O)N(C1=O)Cc5ccccc5F |
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IUPAC InChI | InChI=1S/C27H28FN7O4S/c1-3-4-13-34-25-24(26(36)35(27(34)37)15-19-7-5-6-8-21(19)28)30-22(31-25)14-18-9-11-20(12-10-18)32-40(38,39)23-16-33(2)17-29-23/h5-12,16-17,32H,3-4,13-15H2,1-2H3,(H,30,31) |
IUPAC InChI key | OWJCXBGUTOMZTE-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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68 (40 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2006-04-11
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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