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77I : Summary
Code
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77I
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One-letter code
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X
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Molecule name
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(1S,2R,4S,5R,6S)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[3-(piperidin-1-yl)propoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide
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Systematic names
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Formula
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C35 H39 F3 N2 O6 S
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Formal charge
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0
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Molecular weight
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672.754 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(OCCCN2CCCCC2)cc1)N(CC(F)(F)F)c1ccc(OC)cc1 |
SMILES
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CACTVS |
3.385 |
COc1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(OCCCN6CCCCC6)cc5 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
COc1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)OCCCN5CCCCC5)c6ccc(cc6)O |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(OCCCN6CCCCC6)cc5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
COc1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)OCCCN5CCCCC5)c6ccc(cc6)O |
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IUPAC InChI | InChI=1S/C35H39F3N2O6S/c1-44-28-16-10-26(11-17-28)40(23-35(36,37)38)47(42,43)31-22-30-32(24-6-12-27(41)13-7-24)33(34(31)46-30)25-8-14-29(15-9-25)45-21-5-20-39-18-3-2-4-19-39/h6-17,30-31,34,41H,2-5,18-23H2,1H3/t30-,31+,34+/m0/s1 |
IUPAC InChI key | XSGCNDCZUDNZNQ-BEJSXWRTSA-N |
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wwPDB Information |
Atom count
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86 (47 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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2021-08-11
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Last modified at
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2021-09-03
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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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