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C81 : Summary
Code
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C81
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One-letter code
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X
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Molecule name
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(4R)-4-[(1S)-1-fluoroethyl]-3-[2-({(1S)-1-[4-methyl-2'-(trifluoromethyl)[3,4'-bipyridin]-6-yl]ethyl}amino)pyrimidin-4-yl]-1,3-oxazolidin-2-one
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Systematic names
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Formula
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C23 H22 F4 N6 O2
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Formal charge
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0
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Molecular weight
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490.453 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c2(nccc(N1C(OCC1C(F)C)=O)n2)NC(c4ncc(c3ccnc(c3)C(F)(F)F)c(C)c4)C |
SMILES
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CACTVS |
3.385 |
C[CH](F)[CH]1COC(=O)N1c2ccnc(N[CH](C)c3cc(C)c(cn3)c4ccnc(c4)C(F)(F)F)n2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1cc(ncc1c2ccnc(c2)C(F)(F)F)C(C)Nc3nccc(n3)N4C(COC4=O)C(C)F |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](F)[C@H]1COC(=O)N1c2ccnc(N[C@@H](C)c3cc(C)c(cn3)c4ccnc(c4)C(F)(F)F)n2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1cc(ncc1c2ccnc(c2)C(F)(F)F)[C@H](C)Nc3nccc(n3)N4[C@H](COC4=O)[C@H](C)F |
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IUPAC InChI | InChI=1S/C23H22F4N6O2/c1-12-8-17(30-10-16(12)15-4-6-28-19(9-15)23(25,26)27)14(3)31-21-29-7-5-20(32-21)33-18(13(2)24)11-35-22(33)34/h4-10,13-14,18H,11H2,1-3H3,(H,29,31,32)/t13-,14-,18+/m0/s1 |
IUPAC InChI key | DCGDPJCUIKLTDU-SUNYJGFJSA-N |
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wwPDB Information |
Atom count
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57 (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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2017-09-18
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Last modified at
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2017-11-03
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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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