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XJZ : Summary
Code
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XJZ
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One-letter code
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X
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Molecule name
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3-{2-[3-({2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
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Systematic names
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Formula
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C23 H23 F3 N4 O4
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Formal charge
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0
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Molecular weight
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476.448 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Nc1nc(c2ccc(cc2)C(F)(F)F)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1 |
SMILES
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CACTVS |
3.385 |
Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3ccc(cc3)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)c3ccc(cc3)C(F)(F)F |
Canonical SMILES
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CACTVS |
3.385 |
Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3ccc(cc3)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)c3ccc(cc3)C(F)(F)F |
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IUPAC InChI | InChI=1S/C23H23F3N4O4/c24-23(25,26)16-9-6-15(7-10-16)19-20(21(27)30-22(28)29-19)34-13-3-12-33-17-5-2-1-4-14(17)8-11-18(31)32/h1-2,4-7,9-10H,3,8,11-13H2,(H,31,32)(H4,27,28,29,30) |
IUPAC InChI key | OSOFZLUZBIQDGQ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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57 (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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2022-11-23
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Last modified at
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2023-12-08
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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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