Information card for entry 2011412

Structure parameters

• Common name: Trimetrexate
• Chemical name: 2,4-diamino-5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline
• Formula: C80 H110 N20 O17 S2
• Calculated formula: C80 H110 N20 O17 S2
• SMILES: c1(c(ccc2nc(nc(c12)N)N)CNc1cc(c(c(c1)OC)OC)OC)C.S(=O)(C)C.O
• Title of publication: The antifolate trimetrexate: observation of the enzyme-binding conformation
• Authors of publication: Hempel, Andrew; Camerman, Norman; Mastropaolo, Donald; Camerman, Arthur
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 1225 - 1227
• a: 16.124 ± 0.002 Å
• b: 16.371 ± 0.002 Å
• c: 17.766 ± 0.001 Å
• α: 81.676 ± 0.003°
• β: 66.289 ± 0.002°
• γ: 80.05 ± 0.003°
• Cell volume: 4214.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.198
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes