Information card for entry 2102580

Structure parameters

• Chemical name: HIV protease inhibitor KNI272: iQoa-Mta-Apns-Thz-tBu dimethylsuloxide
• Formula: C35 H47 N5 O7 S3
• Calculated formula: C35 H47 N5 O7 S3
• SMILES: n1ccc2c(cccc2c1)OCC(=O)N[C@@H](CSC)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1[C@@H](CSC1)C(=O)NC(C)(C)C.S(=O)(C)C
• Title of publication: Rigid backbone moiety of KNI-272, a highly selective HIV protease inhibitor: methanol, acetone and dimethylsulfoxide solvated forms of 3-[3-benzyl-2-hydroxy-9-(isoquinolin-5-yloxy)-6-methylsulfanylmethyl-5,8-dioxo-4,7-diazanonanoyl]-<i>N</i>-<i>tert</i>-butyl-1,3-thiazolidine-4-carboxamide
• Authors of publication: Doi, Mitsunobu; Kimura, Tooru; Ishida, Toshimasa; Kiso, Yoshiaki
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: 433 - 437
• a: 29.39 ± 0.006 Å
• b: 12.882 ± 0.003 Å
• c: 10.609 ± 0.002 Å
• α: 90°
• β: 103.373 ± 0.003°
• γ: 90°
• Cell volume: 3907.7 ± 1.4 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No