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YL9 : Summary
Code
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YL9
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One-letter code
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X
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Molecule name
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7-[(1~{S})-1-[5-(2-azanylethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
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Systematic names
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Formula
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C24 H26 F N3 O6 S
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Formal charge
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0
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Molecular weight
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503.543 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH](N1C[CH](CCN)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CCN |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](N1C[C@H](CCN)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CCN |
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IUPAC InChI | InChI=1S/C24H26FN3O6S/c1-13(28-11-16(8-9-26)34-24(28)31)17-4-3-5-18-20(22(23(29)30)27-21(17)18)14-6-7-15(19(25)10-14)12-35(2,32)33/h3-7,10,13,16,27H,8-9,11-12,26H2,1-2H3,(H,29,30)/t13-,16?/m0/s1 |
IUPAC InChI key | UIIWUALQRYLZNH-KNVGNIICSA-N |
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wwPDB Information |
Atom count
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61 (35 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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2023-06-19
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Last modified at
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2024-07-05
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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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