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E33 : Summary
Code
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E33
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One-letter code
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X
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Molecule name
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(8~{a}~{R},12~{a}~{S},13~{a}~{R})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine
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Systematic names
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Formula
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C19 H28 N2 O3 S
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Formal charge
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0
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Molecular weight
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364.502 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC[S](=O)(=O)N1CCC[CH]2CN3CCc4cc(OC)ccc4[CH]3C[CH]12 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCS(=O)(=O)N1CCCC2C1CC3c4ccc(cc4CCN3C2)OC |
Canonical SMILES
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CACTVS |
3.385 |
CC[S](=O)(=O)N1CCC[C@@H]2CN3CCc4cc(OC)ccc4[C@H]3C[C@H]12 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCS(=O)(=O)N1CCC[C@H]2[C@@H]1C[C@@H]3c4ccc(cc4CCN3C2)OC |
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IUPAC InChI | InChI=1S/C19H28N2O3S/c1-3-25(22,23)21-9-4-5-15-13-20-10-8-14-11-16(24-2)6-7-17(14)19(20)12-18(15)21/h6-7,11,15,18-19H,3-5,8-10,12-13H2,1-2H3/t15-,18+,19-/m1/s1 |
IUPAC InChI key | UMGBFFAJXFXOIL-AYOQOUSVSA-N |
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wwPDB Information |
Atom count
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53 (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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2019-10-03
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Last modified at
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2019-11-29
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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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