KNI-272, a highly selective and potent peptidic HIV protease inhibitor
Doi, Mitsunobu; Ishida, Toshimasa; Katsuya, Yoshio; Sasaki, Masahiro; Taniguchi, Taizo; Hasegawa, Hiroshi; Mimoto, Tsutomu; Kiso, Yoshiaki; Acta Crystallographica Section C 57 (2001) 1333–1335; doi:10.1107/S0108270101013701

data_2012352
_publ_section_title
;
 KNI-272, a highly selective and potent peptidic HIV protease inhibitor
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1333
_journal_page_last               1335
_journal_paper_doi               10.1107/S0108270101013701
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C33 H41 N5 O6 S2 , 0.803H2 O'
_chemical_formula_moiety         'C33 H41 N5 O6 S2 , 0.803H2 O'
_chemical_formula_sum            'C33 H42.61 N5 O6.81 S2'
_chemical_formula_weight         682.33
_chemical_name_common
'HIV protease inhibitor KNI-272: iQoa-Mta-Apns-Thz-tBu'
_chemical_name_systematic
;3-[3-benzyl-2-hydroxy-9-(isoquinolin-5-yloxy)-6-methylsulfanylmethyl-5,8-dioxo-
4,7-diazanonanoyl]-N-tert-butyl-1,3-thiazolane-4-carboxamide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.887(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7631(4)
_cell_length_b                   13.1751(4)
_cell_length_c                   12.5623(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1768.54(11)
_computing_cell_refinement       'MOSFLM (Leslie, 1999)'
_computing_data_collection       'PROCESS (Rigaku, 1996)'
_computing_data_reduction        MOSFLM
_computing_molecular_graphics    'PLATON (Spek, 1998)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full .943
_diffrn_measured_fraction_theta_max .943
_diffrn_measurement_device_type  'Rigaku RAXIS-IV image-plate detector'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  diamond
_diffrn_radiation_source         'double monochromated beam'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .83600
_diffrn_reflns_av_R_equivalents  .070
_diffrn_reflns_av_sigmaI/netI    .083
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5965
_diffrn_reflns_theta_full        31.46
_diffrn_reflns_theta_max         31.46
_diffrn_reflns_theta_min         8.10
_exptl_absorpt_coefficient_mu    .202
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             724
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .02
_refine_diff_density_max         .81
_refine_diff_density_min         -.61
_refine_ls_extinction_coef       .30(3)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   .987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         3571
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .987
_refine_ls_R_factor_all          .073
_refine_ls_R_factor_gt           .067
_refine_ls_shift/su_max          .020
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1047P)^2^+2.2778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .191
_reflns_number_gt                3321
_reflns_number_total             3571
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sx1119.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2012352
_cod_database_fobs_code          2012352