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R0R : Summary
Code
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R0R
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One-letter code
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X
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Molecule name
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(8R)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-2-oxa-6-azaspiro[3.4]octane-8-carboxylic acid
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Systematic names
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Formula
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C17 H14 F2 N4 O3
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Formal charge
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0
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Molecular weight
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360.315 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)C1(F)CN(CC21COC2)c1ncnc2[NH]c3cc(F)ccc3c12 |
SMILES
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CACTVS |
3.385 |
OC(=O)[C]1(F)CN(CC12COC2)c3ncnc4[nH]c5cc(F)ccc5c34 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC5(COC5)C(C4)(C(=O)O)F |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)[C@]1(F)CN(CC12COC2)c3ncnc4[nH]c5cc(F)ccc5c34 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc2c(cc1F)[nH]c3c2c(ncn3)N4C[C@](C5(C4)COC5)(C(=O)O)F |
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IUPAC InChI | InChI=1S/C17H14F2N4O3/c18-9-1-2-10-11(3-9)22-13-12(10)14(21-8-20-13)23-4-16(6-26-7-16)17(19,5-23)15(24)25/h1-3,8H,4-7H2,(H,24,25)(H,20,21,22)/t17-/m1/s1 |
IUPAC InChI key | SKYVYAVECIKOMJ-QGZVFWFLSA-N |
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wwPDB Information |
Atom count
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40 (26 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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2022-06-14
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Last modified at
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2022-07-01
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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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