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5FK : Summary
Code
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5FK
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One-letter code
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X
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Molecule name
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(5R,7S)-5-(4-ethylphenyl)-N-[(5-fluoropyridin-2-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
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Systematic names
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Formula
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C22 H21 F4 N5 O
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Formal charge
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0
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Molecular weight
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447.429 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C1(CC(C(F)(F)F)n2c(N1)c(cn2)C(=O)NCc3ncc(cc3)F)c4ccc(cc4)CC |
SMILES
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CACTVS |
3.385 |
CCc1ccc(cc1)[CH]2C[CH](n3ncc(C(=O)NCc4ccc(F)cn4)c3N2)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CCc1ccc(cc1)C2CC(n3c(c(cn3)C(=O)NCc4ccc(cn4)F)N2)C(F)(F)F |
Canonical SMILES
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CACTVS |
3.385 |
CCc1ccc(cc1)[C@H]2C[C@H](n3ncc(C(=O)NCc4ccc(F)cn4)c3N2)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O)NCc4ccc(cn4)F)N2)C(F)(F)F |
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IUPAC InChI | InChI=1S/C22H21F4N5O/c1-2-13-3-5-14(6-4-13)18-9-19(22(24,25)26)31-20(30-18)17(12-29-31)21(32)28-11-16-8-7-15(23)10-27-16/h3-8,10,12,18-19,30H,2,9,11H2,1H3,(H,28,32)/t18-,19+/m1/s1 |
IUPAC InChI key | AURWIOYIXRLAMD-MOPGFXCFSA-N |
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wwPDB Information |
Atom count
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53 (32 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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2015-09-20
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Last modified at
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2016-01-15
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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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