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WGX : Summary
Code
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WGX
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One-letter code
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X
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Molecule name
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~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
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Systematic names
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Formula
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C25 H30 N4 O4 S
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Formal charge
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0
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Molecular weight
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482.595 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CN1C(=O)C(=O)N(C)c2cc(N3CCCCC3)c(N[S](=O)(=O)c4ccc5CCCCc5c4)cc12 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CN1c2cc(c(cc2N(C(=O)C1=O)C)N3CCCCC3)NS(=O)(=O)c4ccc5c(c4)CCCC5 |
Canonical SMILES
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CACTVS |
3.385 |
CN1C(=O)C(=O)N(C)c2cc(N3CCCCC3)c(N[S](=O)(=O)c4ccc5CCCCc5c4)cc12 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CN1c2cc(c(cc2N(C(=O)C1=O)C)N3CCCCC3)NS(=O)(=O)c4ccc5c(c4)CCCC5 |
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IUPAC InChI | InChI=1S/C25H30N4O4S/c1-27-22-15-20(26-34(32,33)19-11-10-17-8-4-5-9-18(17)14-19)21(29-12-6-3-7-13-29)16-23(22)28(2)25(31)24(27)30/h10-11,14-16,26H,3-9,12-13H2,1-2H3 |
IUPAC InChI key | CUHWZFQJNZKBNU-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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64 (34 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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2017-01-18
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Last modified at
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2018-02-09
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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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