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FSJ : Summary
Code
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FSJ
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One-letter code
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X
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Molecule name
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(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(fluoromethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside
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Systematic names
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Formula
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C19 H35 F N4 O7
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Formal charge
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0
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Molecular weight
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450.502 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C1(OC(=CCC1N)CF)OC2C(CC(C(C2O)OC3OCC(C(C3O)NC)(C)O)N)N |
SMILES
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CACTVS |
3.385 |
CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](N)C[CH](N)[CH](O[CH]3OC(=CC[CH]3N)CF)[CH]2O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CF)N)N)N)O |
Canonical SMILES
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CACTVS |
3.385 |
CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(=CC[C@H]3N)CF)[C@@H]2O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)CF)N)N)N)O |
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IUPAC InChI | InChI=1S/C19H35FN4O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,21-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1 |
IUPAC InChI key | WYTHUXIFAFNYLB-YFMIWBNJSA-N |
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wwPDB Information |
Atom count
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66 (31 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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2018-01-04
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Last modified at
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2021-03-01
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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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