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 2011-06-04 _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 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" INA InChI InChI 1.03 "InChI=1S/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" INA InChIKey InChI 1.03 HGDUWJVGIGLVOH-ZEQRLZLVSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site INA "Create component" 1999-07-08 RCSB INA "Modify descriptor" 2011-06-04 RCSB #