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8PX : Summary
Code
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8PX
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One-letter code
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X
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Molecule name
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5-bromanyl-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide
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Systematic names
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Formula
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C16 H15 Br N2 O5 S
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Formal charge
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0
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Molecular weight
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427.27 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Br)ccc3OC |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c2cc(c(cc2on1)OC)NS(=O)(=O)c3cc(ccc3OC)Br |
Canonical SMILES
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CACTVS |
3.385 |
COc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Br)ccc3OC |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c2cc(c(cc2on1)OC)NS(=O)(=O)c3cc(ccc3OC)Br |
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IUPAC InChI | InChI=1S/C16H15BrN2O5S/c1-9-11-7-12(15(23-3)8-14(11)24-18-9)19-25(20,21)16-6-10(17)4-5-13(16)22-2/h4-8,19H,1-3H3 |
IUPAC InChI key | KVGNGFGTOSOVPB-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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40 (25 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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2017-08-24
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Last modified at
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2018-06-08
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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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