data_INA
# 
_chem_comp.id                                    INA 
_chem_comp.name                                  1,5-BIS(N-BENZYLOXYCARBONYL-L-LEUCINYL)CARBOHYDRAZIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H40 N6 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        584.664 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     INA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1AYU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
INA C1   C1   C 0 1 Y N N -28.282 -9.310  55.936 2.295  1.389  11.328  C1   INA 1  
INA C2   C2   C 0 1 Y N N -28.070 -9.033  57.305 2.445  0.083  10.900  C2   INA 2  
INA C3   C3   C 0 1 Y N N -27.111 -9.775  58.032 2.396  -0.212 9.551   C3   INA 3  
INA C4   C4   C 0 1 Y N N -26.368 -10.782 57.404 2.197  0.797  8.629   C4   INA 4  
INA C5   C5   C 0 1 Y N N -26.594 -11.048 56.046 2.052  2.104  9.055   C5   INA 5  
INA C6   C6   C 0 1 Y N N -27.542 -10.321 55.310 2.097  2.399  10.405  C6   INA 6  
INA C7   C7   C 0 1 N N N -25.312 -11.537 58.158 2.144  0.474  7.158   C7   INA 7  
INA O8   O8   O 0 1 N N N -24.191 -11.680 57.239 0.773  0.185  6.775   O8   INA 8  
INA C9   C9   C 0 1 N N N -23.288 -12.790 57.200 0.483  -0.130 5.499   C9   INA 9  
INA O10  O10  O 0 1 N N N -22.497 -12.994 58.133 1.368  -0.174 4.667   O10  INA 10 
INA C11  C11  C 0 1 N N S -22.453 -14.708 55.877 -1.093 -0.821 3.774   C11  INA 11 
INA C12  C12  C 0 1 N N N -21.047 -14.473 56.477 -1.628 -2.254 3.790   C12  INA 12 
INA C13  C13  C 0 1 N N N -20.107 -13.384 55.921 -0.534 -3.202 4.286   C13  INA 13 
INA C14  C14  C 0 1 N N N -19.146 -12.915 57.006 -1.110 -4.611 4.436   C14  INA 14 
INA C15  C15  C 0 1 N N N -20.827 -12.173 55.229 0.615  -3.226 3.277   C15  INA 15 
INA C16  C16  C 0 1 N N N -23.003 -16.056 56.345 -2.132 0.096  3.185   C16  INA 16 
INA O17  O17  O 0 1 N N N -24.158 -16.147 56.754 -2.896 0.695  3.913   O17  INA 17 
INA N18  N18  N 0 1 N N N -22.192 -17.174 56.304 -2.213 0.253  1.848   N18  INA 18 
INA N19  N19  N 0 1 N N N -22.624 -18.534 56.742 -3.106 1.186  1.305   N19  INA 19 
INA N20  N20  N 0 1 N N N -23.336 -13.552 56.102 -0.788 -0.398 5.143   N20  INA 20 
INA C21  C21  C 0 1 N N N -22.089 -18.852 58.136 -3.206 1.324  -0.031  C21  INA 21 
INA O22  O22  O 0 1 N N N -22.102 -17.804 58.750 -4.028 2.084  -0.504  O22  INA 22 
INA C23  C23  C 0 1 Y N N -12.778 -27.305 59.765 5.816  -0.824 -8.325  C23  INA 23 
INA C24  C24  C 0 1 Y N N -13.750 -26.799 60.623 4.701  -0.876 -9.140  C24  INA 24 
INA C25  C25  C 0 1 Y N N -14.614 -25.791 60.172 3.534  -0.242 -8.756  C25  INA 25 
INA C26  C26  C 0 1 Y N N -14.516 -25.287 58.879 3.482  0.442  -7.557  C26  INA 26 
INA C27  C27  C 0 1 Y N N -13.536 -25.805 58.031 4.599  0.498  -6.744  C27  INA 27 
INA C28  C28  C 0 1 Y N N -12.667 -26.809 58.471 5.765  -0.138 -7.126  C28  INA 28 
INA C29  C29  C 0 1 N N N -15.452 -24.211 58.400 2.210  1.133  -7.138  C29  INA 29 
INA O30  O30  O 0 1 N N N -16.523 -24.580 57.487 1.390  0.214  -6.369  O30  INA 30 
INA C31  C31  C 0 1 N N N -17.558 -23.663 57.052 0.199  0.616  -5.888  C31  INA 31 
INA O32  O32  O 0 1 N N N -17.320 -22.741 56.267 -0.189 1.748  -6.096  O32  INA 32 
INA C33  C33  C 0 1 N N S -19.948 -23.086 57.184 -1.795 0.235  -4.542  C33  INA 33 
INA C34  C34  C 0 1 N N N -21.231 -23.902 57.348 -2.982 -0.572 -5.072  C34  INA 34 
INA C35  C35  C 0 1 N N N -21.105 -25.252 58.035 -3.129 -0.335 -6.577  C35  INA 35 
INA C36  C36  C 0 1 N N N -22.315 -25.592 58.888 -4.245 -1.225 -7.127  C36  INA 36 
INA C37  C37  C 0 1 N N N -20.840 -26.311 56.988 -3.475 1.133  -6.830  C37  INA 37 
INA C38  C38  C 0 1 N N N -20.066 -21.831 58.030 -1.694 0.058  -3.049  C38  INA 38 
INA O39  O39  O 0 1 N N N -19.736 -21.858 59.216 -0.952 -0.781 -2.587  O39  INA 39 
INA N40  N40  N 0 1 N N N -20.558 -20.703 57.430 -2.430 0.834  -2.228  N40  INA 40 
INA N41  N41  N 0 1 N N N -20.704 -19.436 58.209 -2.394 0.619  -0.844  N41  INA 41 
INA N42  N42  N 0 1 N N N -18.779 -23.896 57.541 -0.561 -0.237 -5.174  N42  INA 42 
INA H1   H1   H 0 1 N N N -29.025 -8.737  55.356 2.333  1.620  12.382  H1   INA 43 
INA H2   H2   H 0 1 N N N -28.651 -8.239  57.804 2.600  -0.706 11.621  H2   INA 44 
INA H3   H3   H 0 1 N N N -26.940 -9.565  59.101 2.514  -1.233 9.217   H3   INA 45 
INA H5   H5   H 0 1 N N N -26.015 -11.843 55.547 1.897  2.893  8.335   H5   INA 46 
INA H6   H6   H 0 1 N N N -27.705 -10.543 54.242 1.979  3.419  10.739  H6   INA 47 
INA H71  1H7  H 0 1 N N N -25.034 -11.064 59.129 2.769  -0.394 6.953   H71  INA 48 
INA H72  2H7  H 0 1 N N N -25.670 -12.505 58.577 2.509  1.327  6.585   H72  INA 49 
INA H11  H11  H 0 1 N N N -22.386 -14.781 54.766 -0.186 -0.778 3.171   H11  INA 50 
INA H121 1H12 H 0 0 N N N -21.165 -14.298 57.571 -1.928 -2.541 2.782   H121 INA 51 
INA H122 2H12 H 0 0 N N N -20.498 -15.443 56.456 -2.489 -2.313 4.456   H122 INA 52 
INA H13  H13  H 0 1 N N N -19.536 -13.871 55.096 -0.164 -2.856 5.251   H13  INA 53 
INA H141 1H14 H 0 0 N N N -18.466 -12.127 56.604 -0.331 -5.286 4.790   H141 INA 54 
INA H142 2H14 H 0 0 N N N -19.684 -12.573 57.920 -1.930 -4.594 5.155   H142 INA 55 
INA H143 3H14 H 0 0 N N N -18.580 -13.763 57.456 -1.481 -4.957 3.471   H143 INA 56 
INA H151 1H15 H 0 0 N N N -20.147 -11.385 54.827 0.231  -3.504 2.295   H151 INA 57 
INA H152 2H15 H 0 0 N N N -21.508 -12.539 54.426 1.071  -2.237 3.223   H152 INA 58 
INA H153 3H15 H 0 0 N N N -21.571 -11.719 55.924 1.362  -3.954 3.595   H153 INA 59 
INA HN8  HN8  H 0 1 N N N -21.255 -16.991 55.943 -1.654 -0.280 1.263   HN8  INA 60 
INA HN9  HN9  H 0 1 N N N -22.360 -19.249 56.064 -3.652 1.733  1.891   HN9  INA 61 
INA HN0  HN0  H 0 1 N N N -24.046 -13.251 55.435 -1.502 -0.312 5.794   HN0  INA 62 
INA H23  H23  H 0 1 N N N -12.095 -28.099 60.110 6.728  -1.320 -8.624  H23  INA 63 
INA H24  H24  H 0 1 N N N -13.834 -27.192 61.649 4.742  -1.412 -10.077 H24  INA 64 
INA H25  H25  H 0 1 N N N -15.386 -25.386 60.847 2.663  -0.282 -9.393  H25  INA 65 
INA H27  H27  H 0 1 N N N -13.447 -25.416 57.002 4.559  1.034  -5.807  H27  INA 66 
INA H28  H28  H 0 1 N N N -11.892 -27.210 57.796 6.636  -0.098 -6.488  H28  INA 67 
INA H291 1H29 H 0 0 N N N -15.891 -23.693 59.284 1.663  1.455  -8.024  H291 INA 68 
INA H292 2H29 H 0 0 N N N -14.854 -23.387 57.944 2.453  2.002  -6.526  H292 INA 69 
INA H33  H33  H 0 1 N N N -19.808 -22.782 56.120 -1.942 1.290  -4.774  H33  INA 70 
INA H341 1H34 H 0 0 N N N -21.998 -23.287 57.873 -2.811 -1.633 -4.887  H341 INA 71 
INA H342 2H34 H 0 0 N N N -21.717 -24.034 56.353 -3.893 -0.257 -4.564  H342 INA 72 
INA H35  H35  H 0 1 N N N -20.246 -25.208 58.745 -2.191 -0.578 -7.076  H35  INA 73 
INA H361 1H36 H 0 0 N N N -22.222 -26.582 59.392 -4.350 -1.056 -8.198  H361 INA 74 
INA H362 2H36 H 0 0 N N N -22.521 -24.784 59.628 -3.998 -2.271 -6.946  H362 INA 75 
INA H363 3H36 H 0 0 N N N -23.254 -25.533 58.290 -5.183 -0.982 -6.627  H363 INA 76 
INA H371 1H37 H 0 0 N N N -20.747 -27.301 57.492 -4.379 1.393  -6.279  H371 INA 77 
INA H372 2H37 H 0 0 N N N -21.610 -26.314 56.181 -2.652 1.763  -6.495  H372 INA 78 
INA H373 3H37 H 0 0 N N N -19.953 -26.071 56.355 -3.642 1.288  -7.896  H373 INA 79 
INA HN4  HN4  H 0 1 N N N -20.805 -20.802 56.445 -2.983 1.540  -2.594  HN4  INA 80 
INA HN1  HN1  H 0 1 N N N -19.938 -19.014 58.735 -1.785 -0.037 -0.470  HN1  INA 81 
INA HN2  HN2  H 0 1 N N N -18.818 -24.687 58.183 -0.292 -1.164 -5.080  HN2  INA 82 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
INA C1  C2   DOUB Y N 1  
INA C1  C6   SING Y N 2  
INA C1  H1   SING N N 3  
INA C2  C3   SING Y N 4  
INA C2  H2   SING N N 5  
INA C3  C4   DOUB Y N 6  
INA C3  H3   SING N N 7  
INA C4  C5   SING Y N 8  
INA C4  C7   SING N N 9  
INA C5  C6   DOUB Y N 10 
INA C5  H5   SING N N 11 
INA C6  H6   SING N N 12 
INA C7  O8   SING N N 13 
INA C7  H71  SING N N 14 
INA C7  H72  SING N N 15 
INA O8  C9   SING N N 16 
INA C9  O10  DOUB N N 17 
INA C9  N20  SING N N 18 
INA C11 C12  SING N N 19 
INA C11 C16  SING N N 20 
INA C11 N20  SING N N 21 
INA C11 H11  SING N N 22 
INA C12 C13  SING N N 23 
INA C12 H121 SING N N 24 
INA C12 H122 SING N N 25 
INA C13 C14  SING N N 26 
INA C13 C15  SING N N 27 
INA C13 H13  SING N N 28 
INA C14 H141 SING N N 29 
INA C14 H142 SING N N 30 
INA C14 H143 SING N N 31 
INA C15 H151 SING N N 32 
INA C15 H152 SING N N 33 
INA C15 H153 SING N N 34 
INA C16 O17  DOUB N N 35 
INA C16 N18  SING N N 36 
INA N18 N19  SING N N 37 
INA N18 HN8  SING N N 38 
INA N19 C21  SING N N 39 
INA N19 HN9  SING N N 40 
INA N20 HN0  SING N N 41 
INA C21 O22  DOUB N N 42 
INA C21 N41  SING N N 43 
INA C23 C24  DOUB Y N 44 
INA C23 C28  SING Y N 45 
INA C23 H23  SING N N 46 
INA C24 C25  SING Y N 47 
INA C24 H24  SING N N 48 
INA C25 C26  DOUB Y N 49 
INA C25 H25  SING N N 50 
INA C26 C27  SING Y N 51 
INA C26 C29  SING N N 52 
INA C27 C28  DOUB Y N 53 
INA C27 H27  SING N N 54 
INA C28 H28  SING N N 55 
INA C29 O30  SING N N 56 
INA C29 H291 SING N N 57 
INA C29 H292 SING N N 58 
INA O30 C31  SING N N 59 
INA C31 O32  DOUB N N 60 
INA C31 N42  SING N N 61 
INA C33 C34  SING N N 62 
INA C33 C38  SING N N 63 
INA C33 N42  SING N N 64 
INA C33 H33  SING N N 65 
INA C34 C35  SING N N 66 
INA C34 H341 SING N N 67 
INA C34 H342 SING N N 68 
INA C35 C36  SING N N 69 
INA C35 C37  SING N N 70 
INA C35 H35  SING N N 71 
INA C36 H361 SING N N 72 
INA C36 H362 SING N N 73 
INA C36 H363 SING N N 74 
INA C37 H371 SING N N 75 
INA C37 H372 SING N N 76 
INA C37 H373 SING N N 77 
INA C38 O39  DOUB N N 78 
INA C38 N40  SING N N 79 
INA N40 N41  SING N N 80 
INA N40 HN4  SING N N 81 
INA N41 HN1  SING N N 82 
INA N42 HN2  SING N N 83 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
INA SMILES           ACDLabs              10.04 O=C(OCc1ccccc1)NC(C(=O)NNC(=O)NNC(=O)C(NC(=O)OCc2ccccc2)CC(C)C)CC(C)C 
INA InChI            InChI                1.02b 
InChI=1/C29H40N6O7/c1-19(2)15-23(30-28(39)41-17-21-11-7-5-8-12-21)25(36)32-34-27(38)35-33-26(37)24(16-20(3)4)31-29(40)42-18-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,30,39)(H,31,40)(H,32,36)(H,33,37)(H2,34,35,38)/t23-,24-/m0/s1/f/h30-35H 
INA InChIKey         InChI                1.02b HGDUWJVGIGLVOH-APUCCVMMDR 
INA SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2 
INA SMILES           CACTVS               3.341 CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[CH](CC(C)C)NC(=O)OCc2ccccc2 
INA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H](C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)NC(=O)OCc2ccccc2 
INA SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(=O)NNC(=O)NNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)NC(=O)OCc2ccccc2 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
INA "SYSTEMATIC NAME" ACDLabs              10.04 "benzyl [(1S,9S)-1,9-bis(2-methylpropyl)-2,5,8,11-tetraoxo-13-phenyl-12-oxa-3,4,6,7,10-pentaazatridec-1-yl]carbamate (non-preferred name)"           
INA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(2S)-4-methyl-1-[2-[[[(2S)-4-methyl-2-phenylmethoxycarbonylamino-pentanoyl]amino]carbamoyl]hydrazinyl]-1-oxo-pentan-2-yl]carbamate" 
# 
