data_MCX # _chem_comp.id MCX _chem_comp.name ;(1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)c arbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H51 N5 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Boceprevir derivative, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 561.756 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MCX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3LOX _chem_comp.pdbx_subcomponent_list "12K TBG 12L 12N NH2" _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 MCX C1 C1 C 0 1 N N N 191.984 -10.555 48.629 4.163 -0.465 -0.499 C1 12K 1 MCX O2 O2 O 0 1 N N N 192.524 -11.602 49.019 4.314 0.368 -1.371 O2 12K 2 MCX N3 N3 N 0 1 N N N 190.672 -10.340 48.707 5.238 -1.013 0.102 N3 12K 3 MCX C4 C4 C 0 1 N N N 189.720 -11.336 49.246 6.587 -0.606 -0.297 C4 12K 4 MCX C5 C5 C 0 1 N N N 189.626 -12.486 48.259 6.796 -0.914 -1.781 C5 12K 5 MCX C6 C6 C 0 1 N N N 188.307 -10.710 49.359 7.618 -1.374 0.533 C6 12K 6 MCX C7 C7 C 0 1 N N N 188.271 -9.681 50.465 7.409 -1.066 2.017 C7 12K 7 MCX C8 C8 C 0 1 N N N 188.644 -10.327 51.793 7.580 0.436 2.255 C8 12K 8 MCX C9 C9 C 0 1 N N N 190.038 -10.951 51.725 6.549 1.204 1.425 C9 12K 9 MCX C10 C10 C 0 1 N N N 190.124 -11.967 50.602 6.758 0.896 -0.059 C10 12K 10 MCX N11 N11 N 0 1 N N N 192.676 -9.558 48.090 2.922 -0.836 -0.128 N TBG 11 MCX C12 C12 C 0 1 N N S 194.132 -9.536 48.124 1.753 -0.239 -0.781 CA TBG 12 MCX C13 C13 C 0 1 N N N 194.725 -8.953 46.805 1.441 -1.007 -2.067 CB TBG 13 MCX C14 C14 C 0 1 N N N 196.252 -8.866 46.959 1.095 -2.458 -1.724 CG1 TBG 14 MCX C15 C15 C 0 1 N N N 194.376 -9.934 45.668 0.252 -0.354 -2.775 CG2 TBG 15 MCX C16 C16 C 0 1 N N N 194.215 -7.551 46.377 2.662 -0.978 -2.989 CG3 TBG 16 MCX C17 C17 C 0 1 N N N 194.575 -8.735 49.340 0.568 -0.310 0.147 C TBG 17 MCX O18 O18 O 0 1 N N N 194.230 -7.560 49.473 0.471 -1.225 0.938 O TBG 18 MCX N19 N19 N 0 1 N N N 195.246 -9.392 50.298 -0.383 0.643 0.098 N19 12L 19 MCX C20 C20 C 0 1 N N N 195.567 -10.826 50.382 -0.392 1.878 -0.719 C20 12L 20 MCX C21 C21 C 0 1 N N S 195.699 -8.665 51.484 -1.662 0.689 0.846 C21 12L 21 MCX C22 C22 C 0 1 N N R 196.228 -9.653 52.436 -1.825 2.171 1.248 C22 12L 22 MCX C23 C23 C 0 1 N N S 196.355 -10.906 51.649 -0.984 2.957 0.213 C23 12L 23 MCX C24 C24 C 0 1 N N N 195.498 -10.866 52.925 -0.579 2.938 1.694 C24 12L 24 MCX C25 C25 C 0 1 N N N 196.051 -11.524 54.130 -0.792 4.220 2.501 C25 12L 25 MCX C26 C26 C 0 1 N N N 193.983 -10.878 52.828 0.656 2.118 2.075 C26 12L 26 MCX C27 C27 C 0 1 N N N 196.721 -7.635 51.042 -2.803 0.256 -0.038 C27 12L 27 MCX O28 O28 O 0 1 N N N 197.706 -7.978 50.389 -2.671 0.258 -1.244 O28 12L 28 MCX N29 N29 N 0 1 N N N 196.466 -6.372 51.373 -3.970 -0.135 0.511 N29 12N 29 MCX C30 C30 C 0 1 N N S 197.345 -5.279 50.984 -5.080 -0.556 -0.348 C30 12N 30 MCX C31 C31 C 0 1 N N N 196.550 -4.243 50.185 -5.999 -1.497 0.432 C31 12N 31 MCX C32 C32 C 0 1 N N N 195.965 -4.717 48.828 -5.251 -2.792 0.752 C32 12N 32 MCX C33 C33 C 0 1 N N N 196.924 -4.911 47.617 -6.117 -3.845 1.464 C33 12N 33 MCX C34 C34 C 0 1 N N N 195.203 -3.651 48.015 -4.416 -2.718 2.042 C34 12N 34 MCX C35 C35 C 0 1 N N N 195.971 -4.065 46.749 -4.887 -4.155 2.334 C35 12N 35 MCX O36 O36 O 0 1 N N N 198.609 -5.653 53.043 -6.339 1.385 0.349 O36 12N 36 MCX C37 C37 C 0 1 N N R 198.092 -4.608 52.168 -5.871 0.674 -0.798 C37 12N 37 MCX O38 O38 O 0 1 N N N 199.023 -2.596 51.336 -4.651 2.656 -1.185 O38 12N 38 MCX C40 C40 C 0 1 N N N 199.251 -3.782 51.548 -4.981 1.572 -1.617 C40 12N 39 MCX N39 N39 N 0 1 N N N 200.421 -4.339 51.258 -4.551 1.171 -2.830 N NH2 40 MCX H1 H1 H 0 1 N N N 190.313 -9.464 48.386 5.118 -1.678 0.798 H1 12K 41 MCX H2 H2 H 0 1 N N N 188.922 -13.240 48.640 6.062 -0.367 -2.372 H2 12K 42 MCX H3 H3 H 0 1 N N N 189.269 -12.109 47.289 7.800 -0.611 -2.077 H3 12K 43 MCX H4 H4 H 0 1 N N N 190.619 -12.942 48.132 6.675 -1.984 -1.950 H4 12K 44 MCX H5 H5 H 0 1 N N N 188.048 -10.226 48.406 7.497 -2.444 0.364 H5 12K 45 MCX H6 H6 H 0 1 N N N 187.576 -11.503 49.578 8.622 -1.070 0.237 H6 12K 46 MCX H7 H7 H 0 1 N N N 188.987 -8.877 50.238 6.405 -1.369 2.314 H7 12K 47 MCX H8 H8 H 0 1 N N N 187.257 -9.260 50.537 8.144 -1.613 2.609 H8 12K 48 MCX H9 H9 H 0 1 N N N 188.631 -9.561 52.582 7.431 0.656 3.312 H9 12K 49 MCX H10 H10 H 0 1 N N N 187.910 -11.111 52.031 8.584 0.739 1.959 H10 12K 50 MCX H11 H11 H 0 1 N N N 190.255 -11.451 52.680 5.545 0.901 1.722 H11 12K 51 MCX H12 H12 H 0 1 N N N 190.779 -10.157 51.550 6.670 2.274 1.595 H12 12K 52 MCX H13 H13 H 0 1 N N N 189.447 -12.806 50.824 7.762 1.199 -0.355 H13 12K 53 MCX H14 H14 H 0 1 N N N 191.157 -12.338 50.532 6.023 1.443 -0.650 H14 12K 54 MCX H15 H15 H 0 1 N N N 192.186 -8.805 47.651 2.801 -1.498 0.570 H TBG 55 MCX H16 H16 H 0 1 N N N 194.505 -10.565 48.235 1.964 0.802 -1.022 HA TBG 56 MCX H17 H17 H 0 1 N N N 196.500 -8.166 47.770 0.226 -2.478 -1.068 HG11 TBG 57 MCX H18 H18 H 0 1 N N N 196.654 -9.862 47.199 0.873 -3.004 -2.640 HG12 TBG 58 MCX H19 H19 H 0 1 N N N 196.696 -8.508 46.018 1.942 -2.923 -1.220 HG13 TBG 59 MCX H20 H20 H 0 1 N N N 194.723 -10.943 45.935 -0.607 -0.338 -2.104 HG21 TBG 60 MCX H21 H21 H 0 1 N N N 193.286 -9.948 45.518 0.512 0.667 -3.056 HG22 TBG 61 MCX H22 H22 H 0 1 N N N 194.870 -9.610 44.740 0.003 -0.925 -3.670 HG23 TBG 62 MCX H23 H23 H 0 1 N N N 194.446 -6.820 47.166 2.439 -1.525 -3.905 HG31 TBG 63 MCX H24 H24 H 0 1 N N N 194.710 -7.251 45.442 2.908 0.056 -3.233 HG32 TBG 64 MCX H25 H25 H 0 1 N N N 193.127 -7.589 46.220 3.509 -1.443 -2.485 HG33 TBG 65 MCX H26 H26 H 0 1 N N N 194.653 -11.435 50.443 0.623 2.146 -1.013 H26 12L 66 MCX H27 H27 H 0 1 N N N 196.167 -11.150 49.519 -1.022 1.748 -1.599 H27 12L 67 MCX H28 H28 H 0 1 N N N 194.846 -8.142 51.940 -1.607 0.058 1.733 H28 12L 68 MCX H29 H29 H 0 1 N N N 197.111 -9.352 53.019 -2.807 2.497 1.589 H29 12L 69 MCX H30 H30 H 0 1 N N N 197.300 -11.468 51.666 -1.351 3.875 -0.247 H30 12L 70 MCX H31 H31 H 0 1 N N N 195.340 -11.421 54.963 -1.331 3.987 3.419 H31 12L 71 MCX H32 H32 H 0 1 N N N 196.218 -12.591 53.921 0.175 4.658 2.749 H32 12L 72 MCX H33 H33 H 0 1 N N N 197.006 -11.049 54.401 -1.371 4.930 1.910 H33 12L 73 MCX H34 H34 H 0 1 N N N 193.550 -10.845 53.839 0.975 1.523 1.219 H34 12L 74 MCX H35 H35 H 0 1 N N N 193.645 -10.001 52.256 1.461 2.790 2.371 H35 12L 75 MCX H36 H36 H 0 1 N N N 193.656 -11.796 52.319 0.410 1.457 2.906 H36 12L 76 MCX H37 H37 H 0 1 N N N 195.645 -6.167 51.906 -4.076 -0.137 1.475 H37 12N 77 MCX H38 H38 H 0 1 N N N 198.115 -5.685 50.311 -4.686 -1.074 -1.222 H38 12N 78 MCX H39 H39 H 0 1 N N N 197.218 -3.393 49.983 -6.308 -1.017 1.360 H39 12N 79 MCX H40 H40 H 0 1 N N N 195.711 -3.909 50.813 -6.879 -1.726 -0.170 H40 12N 80 MCX H41 H41 H 0 1 N N N 195.342 -5.613 48.970 -4.700 -3.186 -0.102 H41 12N 81 MCX H42 H42 H 0 1 N N N 197.029 -5.955 47.287 -6.951 -3.419 2.022 H42 12N 82 MCX H43 H43 H 0 1 N N N 197.921 -4.468 47.755 -6.417 -4.671 0.820 H43 12N 83 MCX H44 H44 H 0 1 N N N 195.395 -2.617 48.339 -3.343 -2.637 1.863 H44 12N 84 MCX H45 H45 H 0 1 N N N 194.118 -3.821 47.957 -4.783 -1.983 2.757 H45 12N 85 MCX H46 H46 H 0 1 N N N 196.460 -3.230 46.225 -5.127 -4.332 3.382 H46 12N 86 MCX H47 H47 H 0 1 N N N 195.376 -4.650 46.032 -4.236 -4.920 1.912 H47 12N 87 MCX H48 H48 H 0 1 N N N 199.069 -5.256 53.773 -6.920 0.867 0.924 H48 12N 88 MCX H49 H49 H 0 1 N N N 197.407 -3.940 52.710 -6.722 0.357 -1.402 H49 12N 89 MCX H50 H50 H 0 1 N N N 201.151 -3.788 50.853 -3.920 1.716 -3.326 HN1 NH2 90 MCX H51 H51 H 0 1 N N N 200.573 -5.310 51.444 -4.873 0.338 -3.208 HN2 NH2 91 # # 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 MCX C15 C13 SING N N 1 MCX C16 C13 SING N N 2 MCX C35 C33 SING N N 3 MCX C35 C34 SING N N 4 MCX C13 C14 SING N N 5 MCX C13 C12 SING N N 6 MCX C33 C32 SING N N 7 MCX C34 C32 SING N N 8 MCX N11 C12 SING N N 9 MCX N11 C1 SING N N 10 MCX C12 C17 SING N N 11 MCX C5 C4 SING N N 12 MCX C1 N3 SING N N 13 MCX C1 O2 DOUB N N 14 MCX N3 C4 SING N N 15 MCX C32 C31 SING N N 16 MCX C4 C6 SING N N 17 MCX C4 C10 SING N N 18 MCX C17 O18 DOUB N N 19 MCX C17 N19 SING N N 20 MCX C6 C7 SING N N 21 MCX C31 C30 SING N N 22 MCX N19 C20 SING N N 23 MCX N19 C21 SING N N 24 MCX C20 C23 SING N N 25 MCX O28 C27 DOUB N N 26 MCX C7 C8 SING N N 27 MCX C10 C9 SING N N 28 MCX C30 N29 SING N N 29 MCX C30 C37 SING N N 30 MCX C27 N29 SING N N 31 MCX C27 C21 SING N N 32 MCX N39 C40 SING N N 33 MCX O38 C40 DOUB N N 34 MCX C21 C22 SING N N 35 MCX C40 C37 SING N N 36 MCX C23 C22 SING N N 37 MCX C23 C24 SING N N 38 MCX C9 C8 SING N N 39 MCX C37 O36 SING N N 40 MCX C22 C24 SING N N 41 MCX C26 C24 SING N N 42 MCX C24 C25 SING N N 43 MCX N3 H1 SING N N 44 MCX C5 H2 SING N N 45 MCX C5 H3 SING N N 46 MCX C5 H4 SING N N 47 MCX C6 H5 SING N N 48 MCX C6 H6 SING N N 49 MCX C7 H7 SING N N 50 MCX C7 H8 SING N N 51 MCX C8 H9 SING N N 52 MCX C8 H10 SING N N 53 MCX C9 H11 SING N N 54 MCX C9 H12 SING N N 55 MCX C10 H13 SING N N 56 MCX C10 H14 SING N N 57 MCX N11 H15 SING N N 58 MCX C12 H16 SING N N 59 MCX C14 H17 SING N N 60 MCX C14 H18 SING N N 61 MCX C14 H19 SING N N 62 MCX C15 H20 SING N N 63 MCX C15 H21 SING N N 64 MCX C15 H22 SING N N 65 MCX C16 H23 SING N N 66 MCX C16 H24 SING N N 67 MCX C16 H25 SING N N 68 MCX C20 H26 SING N N 69 MCX C20 H27 SING N N 70 MCX C21 H28 SING N N 71 MCX C22 H29 SING N N 72 MCX C23 H30 SING N N 73 MCX C25 H31 SING N N 74 MCX C25 H32 SING N N 75 MCX C25 H33 SING N N 76 MCX C26 H34 SING N N 77 MCX C26 H35 SING N N 78 MCX C26 H36 SING N N 79 MCX N29 H37 SING N N 80 MCX C30 H38 SING N N 81 MCX C31 H39 SING N N 82 MCX C31 H40 SING N N 83 MCX C32 H41 SING N N 84 MCX C33 H42 SING N N 85 MCX C33 H43 SING N N 86 MCX C34 H44 SING N N 87 MCX C34 H45 SING N N 88 MCX C35 H46 SING N N 89 MCX C35 H47 SING N N 90 MCX O36 H48 SING N N 91 MCX C37 H49 SING N N 92 MCX N39 H50 SING N N 93 MCX N39 H51 SING N N 94 # # 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 MCX SMILES ACDLabs 12.01 "O=C(N3C(C(=O)NC(CC1CCC1)C(O)C(=O)N)C2C(C)(C2C3)C)C(NC(=O)NC4(C)CCCCC4)C(C)(C)C" MCX InChI InChI 1.03 "InChI=1S/C30H51N5O5/c1-28(2,3)23(33-27(40)34-30(6)13-8-7-9-14-30)26(39)35-16-18-20(29(18,4)5)21(35)25(38)32-19(22(36)24(31)37)15-17-11-10-12-17/h17-23,36H,7-16H2,1-6H3,(H2,31,37)(H,32,38)(H2,33,34,40)/t18-,19-,20-,21-,22+,23+/m0/s1" MCX InChIKey InChI 1.03 WDNKLUIQDGESNW-CSCWZEDUSA-N MCX SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)[C@H](NC(=O)NC1(C)CCCCC1)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](CC4CCC4)[C@@H](O)C(N)=O)C3(C)C" MCX SMILES CACTVS 3.370 "CC(C)(C)[CH](NC(=O)NC1(C)CCCCC1)C(=O)N2C[CH]3[CH]([CH]2C(=O)N[CH](CC4CCC4)[CH](O)C(N)=O)C3(C)C" MCX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC3(CCCCC3)C)C(=O)N[C@@H](CC4CCC4)[C@H](C(=O)N)O)C" MCX SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC3(CCCCC3)C)C(=O)NC(CC4CCC4)C(C(=O)N)O)C" # # 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 MCX "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)carbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide" MCX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1S,4S,5R)-N-[(2S,3R)-4-azanyl-1-cyclobutyl-3-oxidanyl-4-oxidanylidene-butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-4-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MCX "Create component" 2010-02-08 RCSB MCX "Modify descriptor" 2011-06-04 RCSB MCX "Other modification" 2012-09-11 RCSB MCX "Modify subcomponent list" 2012-10-01 RCSB MCX "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MCX _pdbx_chem_comp_synonyms.name "Boceprevir derivative, bound form" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##