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GCF : Summary
Code
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GCF
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One-letter code
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X
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Molecule name
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3-[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]propanoic acid
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Systematic names
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Formula
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C27 H25 F3 N4 O3
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Formal charge
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0
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Molecular weight
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510.508 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(CCC(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)CCC(=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(CCC(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)CCC(=O)O)C(C)C)C#N)N |
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IUPAC InChI | InChI=1S/C27H25F3N4O3/c1-14(2)26(21(13-31)24(32)37-25-23(26)15(3)33-34-25)19-10-18(11-20(12-19)27(28,29)30)17-6-4-5-16(9-17)7-8-22(35)36/h4-6,9-12,14H,7-8,32H2,1-3H3,(H,33,34)(H,35,36)/t26-/m0/s1 |
IUPAC InChI key | ULXPNGMLUPLOIA-SANMLTNESA-N |
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wwPDB Information |
Atom count
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62 (37 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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