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8E6 : Summary
Code
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8E6
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One-letter code
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X
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Molecule name
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6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide
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Systematic names
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Formula
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C15 H13 F N4 O S
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Formal charge
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0
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Molecular weight
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316.353 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
NC(=O)c1cc(F)cc2[nH]c(nc12)c3sc4CCNCc4c3 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1c(cc2c(c1C(=O)N)nc([nH]2)c3cc4c(s3)CCNC4)F |
Canonical SMILES
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CACTVS |
3.385 |
NC(=O)c1cc(F)cc2[nH]c(nc12)c3sc4CCNCc4c3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1c(cc2c(c1C(=O)N)nc([nH]2)c3cc4c(s3)CCNC4)F |
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IUPAC InChI | InChI=1S/C15H13FN4OS/c16-8-4-9(14(17)21)13-10(5-8)19-15(20-13)12-3-7-6-18-2-1-11(7)22-12/h3-5,18H,1-2,6H2,(H2,17,21)(H,19,20) |
IUPAC InChI key | RVBDGUXYQPDTTD-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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35 (22 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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2017-06-20
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Last modified at
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2018-04-20
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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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