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G57 : Summary
Code
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G57
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One-letter code
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X
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Molecule name
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2-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]phenyl]ethanoic acid
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Systematic names
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Formula
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C26 H23 F3 N4 O3
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Formal charge
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0
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Molecular weight
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496.481 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3cccc(CC(O)=O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4cccc(c4)CC(=O)O)C(C)C)C#N)N |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3cccc(CC(O)=O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4cccc(c4)CC(=O)O)C(C)C)C#N)N |
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IUPAC InChI | InChI=1S/C26H23F3N4O3/c1-13(2)25(20(12-30)23(31)36-24-22(25)14(3)32-33-24)18-9-17(10-19(11-18)26(27,28)29)16-6-4-5-15(7-16)8-21(34)35/h4-7,9-11,13H,8,31H2,1-3H3,(H,32,33)(H,34,35)/t25-/m0/s1 |
IUPAC InChI key | DBCDVNKPJCGLLK-VWLOTQADSA-N |
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wwPDB Information |
Atom count
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59 (36 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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2016-09-14
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Last modified at
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2017-07-07
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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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