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BQE : Summary
Code
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BQE
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One-letter code
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X
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Molecule name
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(~{N}~{Z},2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-3~{H}-1,3-thiazol-2-ylidene]-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]piperazine-2-carboxamide
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Systematic names
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Formula
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C23 H30 F2 N6 O2 S
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Formal charge
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0
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Molecular weight
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492.585 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC(=O)C1=C(SC(N1)=NC(=O)[CH]2CNCCN2CCC3CCC(F)(F)CC3)c4cncc(N)c4 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(=O)C1=C(SC(=NC(=O)C2CNCCN2CCC3CCC(CC3)(F)F)N1)c4cc(cnc4)N |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)C1=C(SC(N1)=NC(=O)[C@H]2CNCCN2CCC3CCC(F)(F)CC3)c4cncc(N)c4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(=O)C1=C(S/C(=N\C(=O)[C@H]2CNCCN2CCC3CCC(CC3)(F)F)/N1)c4cc(cnc4)N |
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IUPAC InChI | InChI=1S/C23H30F2N6O2S/c1-14(32)19-20(16-10-17(26)12-28-11-16)34-22(29-19)30-21(33)18-13-27-7-9-31(18)8-4-15-2-5-23(24,25)6-3-15/h10-12,15,18,27H,2-9,13,26H2,1H3,(H,29,30,33)/t18-/m1/s1 |
IUPAC InChI key | OVBCFTIQGNIZAI-GOSISDBHSA-N |
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wwPDB Information |
Atom count
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64 (34 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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2017-10-12
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Last modified at
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2018-10-26
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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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