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9EC : Summary
Code
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9EC
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One-letter code
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X
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Molecule name
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(1R,2R,4S,5S,7s)-7-({[4-fluoro-2-(thiophen-2-yl)phenyl]carbamoyl}oxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium
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Systematic names
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Formula
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C20 H22 F N2 O3 S
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Formal charge
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1
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Molecular weight
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389.464 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1(cc(ccc1NC(=O)OC2CC3C4C(C(C2)[N+]3(C)C)O4)F)c5cccs5 |
SMILES
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CACTVS |
3.385 |
C[N+]1(C)[CH]2C[CH](C[CH]1[CH]3O[CH]23)OC(=O)Nc4ccc(F)cc4c5sccc5 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
C[N+]1(C2CC(CC1C3C2O3)OC(=O)Nc4ccc(cc4c5cccs5)F)C |
Canonical SMILES
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CACTVS |
3.385 |
C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]3O[C@@H]23)OC(=O)Nc4ccc(F)cc4c5sccc5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)Nc4ccc(cc4c5cccs5)F)C |
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IUPAC InChI | InChI=1S/C20H21FN2O3S/c1-23(2)15-9-12(10-16(23)19-18(15)26-19)25-20(24)22-14-6-5-11(21)8-13(14)17-4-3-7-27-17/h3-8,12,15-16,18-19H,9-10H2,1-2H3/p+1/t12-,15-,16+,18-,19+ |
IUPAC InChI key | YBYUWXNCRPKGOH-ADYDWEGLSA-O |
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wwPDB Information |
Atom count
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49 (27 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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2018-03-22
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Last modified at
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2018-11-23
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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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