data_M17 # _chem_comp.id M17 _chem_comp.name "methyl {(2S)-1-[2-(biphenyl-4-ylmethyl)-2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C44 H59 N5 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-28 _chem_comp.pdbx_modified_date 2014-12-05 _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 753.969 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M17 _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 4COE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 M17 CAB CAB C 0 1 N N N 4.182 25.691 0.800 -10.624 -2.251 -2.095 CAB M17 1 M17 CAO CAO C 0 1 N N N 5.613 25.825 1.327 -9.543 -2.987 -2.006 CAO M17 2 M17 CBD CBD C 0 1 N N N 5.853 24.781 2.422 -8.246 -2.494 -2.593 CBD M17 3 M17 CBS CBS C 0 1 Y N N 7.218 24.563 2.599 -7.178 -2.502 -1.529 CBS M17 4 M17 CAT CAT C 0 1 Y N N 7.684 23.292 2.917 -6.398 -3.627 -1.342 CAT M17 5 M17 CAV CAV C 0 1 Y N N 9.044 23.062 3.097 -5.419 -3.635 -0.366 CAV M17 6 M17 CAU CAU C 0 1 Y N N 8.123 25.610 2.462 -6.975 -1.382 -0.745 CAU M17 7 M17 CAW CAW C 0 1 Y N N 9.484 25.381 2.641 -5.996 -1.389 0.230 CAW M17 8 M17 CBU CBU C 0 1 Y N N 9.949 24.109 2.959 -5.219 -2.517 0.421 CBU M17 9 M17 CBH CBH C 0 1 N N N 11.312 23.889 3.138 -4.152 -2.525 1.485 CBH M17 10 M17 CCC CCC C 0 1 N N R 11.735 24.276 4.561 -2.802 -2.174 0.857 CCC M17 11 M17 CBR CBR C 0 1 N N N 10.518 24.261 5.491 -2.864 -0.782 0.280 CBR M17 12 M17 OAL OAL O 0 1 N N N 10.030 23.201 5.881 -2.464 -0.574 -0.846 OAL M17 13 M17 N N N 0 1 N N N 10.045 25.469 5.829 -3.362 0.230 1.016 N M17 14 M17 CA CA C 0 1 N N S 8.876 25.634 6.707 -3.505 1.564 0.426 CA M17 15 M17 CB CB C 0 1 N N N 9.297 26.126 8.095 -4.855 1.664 -0.287 CB M17 16 M17 CG2 CG2 C 0 1 N N N 9.222 27.654 8.172 -5.087 3.107 -0.739 CG2 M17 17 M17 CG1 CG1 C 0 1 N N N 10.719 25.654 8.408 -4.857 0.741 -1.507 CG1 M17 18 M17 C C C 0 1 N N N 7.878 26.601 6.065 -3.432 2.605 1.513 C M17 19 M17 O O O 0 1 N N N 8.251 27.649 5.539 -3.489 2.270 2.678 O M17 20 M17 NBJ NBJ N 0 1 N N N 6.598 26.206 6.122 -3.305 3.907 1.192 NBJ M17 21 M17 CBB CBB C 0 1 N N N 5.501 27.005 5.556 -3.150 4.911 2.248 CBB M17 22 M17 CAN CAN C 0 1 N N N 5.078 28.074 6.567 -3.028 6.279 1.627 CAN M17 23 M17 CAA CAA C 0 1 N N N 4.086 27.474 7.568 -3.844 7.237 1.990 CAA M17 24 M17 OAM OAM O 0 1 N N N 12.314 25.583 4.557 -2.504 -3.107 -0.183 OAM M17 25 M17 CBF CBF C 0 1 N N N 12.786 23.289 5.068 -1.710 -2.235 1.926 CBF M17 26 M17 CBC CBC C 0 1 N N N 13.537 23.918 6.245 -0.352 -1.942 1.285 CBC M17 27 M17 CBE CBE C 0 1 N N N 15.000 23.473 6.201 0.741 -2.008 2.354 CBE M17 28 M17 NCA NCA N 0 1 N N N 15.172 22.165 6.855 2.045 -1.728 1.738 NCA M17 29 M17 NBM NBM N 0 1 N N N 15.809 21.477 6.191 2.124 -0.428 1.327 NBM M17 30 M17 CBQ CBQ C 0 1 N N N 15.184 20.509 5.500 2.396 -0.145 0.038 CBQ M17 31 M17 OAK OAK O 0 1 N N N 13.965 20.320 5.538 2.641 -1.041 -0.742 OAK M17 32 M17 CBZ CBZ C 0 1 N N S 16.105 19.623 4.638 2.395 1.286 -0.435 CBZ M17 33 M17 CCB CCB C 0 1 N N N 15.274 18.794 3.628 0.955 1.794 -0.524 CCB M17 34 M17 CAH CAH C 0 1 N N N 14.288 17.889 4.381 0.345 1.846 0.878 CAH M17 35 M17 CAF CAF C 0 1 N N N 16.221 17.910 2.803 0.945 3.195 -1.137 CAF M17 36 M17 CAG CAG C 0 1 N N N 14.491 19.707 2.674 0.134 0.847 -1.402 CAG M17 37 M17 NBK NBK N 0 1 N N N 16.821 18.673 5.506 3.023 1.364 -1.757 NBK M17 38 M17 CBO CBO C 0 1 N N N 18.158 18.557 5.542 3.591 2.516 -2.167 CBO M17 39 M17 OAI OAI O 0 1 N N N 18.860 19.268 4.821 3.582 3.490 -1.440 OAI M17 40 M17 OBN OBN O 0 1 N N N 18.726 17.647 6.381 4.167 2.587 -3.381 OBN M17 41 M17 CAC CAC C 0 1 N N N 19.902 18.195 6.998 4.759 3.859 -3.756 CAC M17 42 M17 CBG CBG C 0 1 N N N 15.840 22.364 8.153 3.143 -2.057 2.658 CBG M17 43 M17 CBT CBT C 0 1 Y N N 16.086 21.154 8.796 4.462 -1.875 1.952 CBT M17 44 M17 CAX CAX C 0 1 Y N N 17.375 20.631 8.837 5.102 -0.650 1.993 CAX M17 45 M17 CAZ CAZ C 0 1 Y N N 17.619 19.422 9.479 6.310 -0.477 1.348 CAZ M17 46 M17 CAY CAY C 0 1 Y N N 15.041 20.465 9.399 5.030 -2.936 1.270 CAY M17 47 M17 CBA CBA C 0 1 Y N N 15.288 19.255 10.040 6.238 -2.775 0.621 CBA M17 48 M17 CBW CBW C 0 1 Y N N 16.575 18.729 10.083 6.885 -1.541 0.655 CBW M17 49 M17 CBV CBV C 0 1 Y N N 16.817 17.518 10.727 8.184 -1.362 -0.040 CBV M17 50 M17 CAR CAR C 0 1 Y N N 17.937 17.369 11.538 8.758 -2.425 -0.733 CAR M17 51 M17 CAP CAP C 0 1 Y N N 18.187 16.164 12.185 9.966 -2.253 -1.378 CAP M17 52 M17 CXX CXX C 0 1 Y N N 17.304 15.090 12.019 10.606 -1.027 -1.337 CXX M17 53 M17 CAQ CAQ C 0 1 Y N N 16.176 15.242 11.203 10.040 0.032 -0.650 CAQ M17 54 M17 CAS CAS C 0 1 Y N N 15.938 16.452 10.562 8.830 -0.128 -0.007 CAS M17 55 M17 HAB1 HAB1 H 0 0 N N N 3.524 24.939 1.209 -10.585 -1.291 -2.588 HAB1 M17 56 M17 HAB2 HAB2 H 0 0 N N N 3.830 26.349 0.019 -11.554 -2.607 -1.678 HAB2 M17 57 M17 HAO1 HAO1 H 0 0 N N N 6.341 26.544 0.981 -9.582 -3.947 -1.513 HAO1 M17 58 M17 HBD1 HBD1 H 0 0 N N N 5.419 25.141 3.366 -7.947 -3.146 -3.413 HBD1 M17 59 M17 HBD2 HBD2 H 0 0 N N N 5.370 23.836 2.133 -8.379 -1.478 -2.967 HBD2 M17 60 M17 HAT HAT H 0 1 N N N 6.984 22.477 3.025 -6.554 -4.501 -1.957 HAT M17 61 M17 HAU HAU H 0 1 N N N 7.770 26.601 2.217 -7.582 -0.501 -0.895 HAU M17 62 M17 HAV HAV H 0 1 N N N 9.397 22.071 3.344 -4.809 -4.515 -0.220 HAV M17 63 M17 HAW HAW H 0 1 N N N 10.184 26.196 2.532 -5.837 -0.514 0.843 HAW M17 64 M17 HBH1 HBH1 H 0 0 N N N 11.532 22.824 2.972 -4.398 -1.791 2.252 HBH1 M17 65 M17 HBH2 HBH2 H 0 0 N N N 11.875 24.497 2.415 -4.096 -3.516 1.936 HBH2 M17 66 M17 HAM HAM H 0 1 N N N 12.574 25.817 5.440 -2.449 -4.025 0.116 HAM M17 67 M17 HBF1 HBF1 H 0 0 N N N 12.293 22.363 5.398 -1.915 -1.493 2.698 HBF1 M17 68 M17 HBF2 HBF2 H 0 0 N N N 13.495 23.058 4.259 -1.694 -3.229 2.372 HBF2 M17 69 M17 H H H 0 1 N N N 10.501 26.284 5.473 -3.627 0.077 1.937 H M17 70 M17 HA HA H 0 1 N N N 8.380 24.659 6.826 -2.701 1.731 -0.291 HA M17 71 M17 HB HB H 0 1 N N N 8.611 25.701 8.843 -5.650 1.365 0.396 HB M17 72 M17 HG21 HG21 H 0 0 N N N 9.528 27.987 9.175 -4.285 3.410 -1.413 HG21 M17 73 M17 HG22 HG22 H 0 0 N N N 9.894 28.092 7.420 -6.043 3.176 -1.258 HG22 M17 74 M17 HG23 HG23 H 0 0 N N N 8.190 27.981 7.976 -5.097 3.764 0.131 HG23 M17 75 M17 HG11 HG11 H 0 0 N N N 11.013 26.011 9.406 -4.753 -0.294 -1.179 HG11 M17 76 M17 HG12 HG12 H 0 0 N N N 10.753 24.555 8.388 -5.795 0.858 -2.049 HG12 M17 77 M17 HG13 HG13 H 0 0 N N N 11.413 26.056 7.655 -4.024 1.000 -2.160 HG13 M17 78 M17 HBJ HBJ H 0 1 N N N 6.381 25.336 6.566 -3.315 4.180 0.261 HBJ M17 79 M17 HBB1 HBB1 H 0 0 N N N 5.840 27.490 4.629 -4.021 4.886 2.903 HBB1 M17 80 M17 HBB2 HBB2 H 0 0 N N N 4.646 26.350 5.335 -2.253 4.693 2.828 HBB2 M17 81 M17 HAN1 HAN1 H 0 0 N N N 5.426 29.096 6.573 -2.268 6.468 0.884 HAN1 M17 82 M17 HAA1 HAA1 H 0 0 N N N 3.679 28.087 8.358 -4.604 7.048 2.733 HAA1 M17 83 M17 HAA2 HAA2 H 0 0 N N N 3.794 26.438 7.484 -3.756 8.218 1.545 HAA2 M17 84 M17 HBC1 HBC1 H 0 0 N N N 13.483 25.014 6.173 -0.148 -2.681 0.511 HBC1 M17 85 M17 HBC2 HBC2 H 0 0 N N N 13.081 23.590 7.191 -0.367 -0.946 0.842 HBC2 M17 86 M17 HBE1 HBE1 H 0 0 N N N 15.321 23.396 5.152 0.538 -1.267 3.127 HBE1 M17 87 M17 HBE2 HBE2 H 0 0 N N N 15.619 24.219 6.720 0.755 -3.003 2.799 HBE2 M17 88 M17 HBM HBM H 0 1 N N N 16.800 21.595 6.129 1.985 0.291 1.963 HBM M17 89 M17 HBG1 HBG1 H 0 0 N N N 16.797 22.880 7.986 3.101 -1.398 3.525 HBG1 M17 90 M17 HBG2 HBG2 H 0 0 N N N 15.196 22.984 8.794 3.045 -3.093 2.984 HBG2 M17 91 M17 HBZ HBZ H 0 1 N N N 16.818 20.257 4.091 2.955 1.902 0.269 HBZ M17 92 M17 HBK HBK H 0 1 N N N 16.280 18.080 6.103 3.030 0.587 -2.337 HBK M17 93 M17 HAH1 HAH1 H 0 0 N N N 13.701 17.303 3.658 0.980 2.448 1.528 HAH1 M17 94 M17 HAH2 HAH2 H 0 0 N N N 14.846 17.206 5.039 -0.648 2.292 0.826 HAH2 M17 95 M17 HAH3 HAH3 H 0 0 N N N 13.610 18.509 4.986 0.269 0.835 1.279 HAH3 M17 96 M17 HAF1 HAF1 H 0 0 N N N 15.637 17.318 2.083 1.379 3.158 -2.136 HAF1 M17 97 M17 HAF2 HAF2 H 0 0 N N N 16.936 18.546 2.260 -0.082 3.557 -1.201 HAF2 M17 98 M17 HAF3 HAF3 H 0 0 N N N 16.769 17.233 3.475 1.529 3.870 -0.512 HAF3 M17 99 M17 HAG1 HAG1 H 0 0 N N N 13.912 19.092 1.970 0.072 -0.131 -0.924 HAG1 M17 100 M17 HAG2 HAG2 H 0 0 N N N 13.806 20.343 3.255 -0.870 1.251 -1.533 HAG2 M17 101 M17 HAG3 HAG3 H 0 0 N N N 15.194 20.341 2.114 0.614 0.745 -2.375 HAG3 M17 102 M17 HAC1 HAC1 H 0 0 N N N 20.346 17.447 7.671 5.187 3.780 -4.755 HAC1 M17 103 M17 HAC2 HAC2 H 0 0 N N N 20.631 18.467 6.220 3.991 4.633 -3.751 HAC2 M17 104 M17 HAC3 HAC3 H 0 0 N N N 19.630 19.091 7.575 5.542 4.120 -3.044 HAC3 M17 105 M17 HAX HAX H 0 1 N N N 18.188 21.166 8.369 4.655 0.174 2.530 HAX M17 106 M17 HAY HAY H 0 1 N N N 14.039 20.868 9.370 4.528 -3.892 1.245 HAY M17 107 M17 HAZ HAZ H 0 1 N N N 18.621 19.020 9.509 6.809 0.480 1.381 HAZ M17 108 M17 HBA HBA H 0 1 N N N 14.474 18.720 10.508 6.681 -3.603 0.089 HBA M17 109 M17 HAR HAR H 0 1 N N N 18.619 18.197 11.666 8.259 -3.383 -0.765 HAR M17 110 M17 HAS HAS H 0 1 N N N 15.067 16.565 9.933 8.387 0.701 0.525 HAS M17 111 M17 HAP HAP H 0 1 N N N 19.059 16.057 12.813 10.413 -3.076 -1.915 HAP M17 112 M17 HXX HXX H 0 1 N N N 17.492 14.150 12.517 11.552 -0.897 -1.842 HXX M17 113 M17 HAQ HAQ H 0 1 N N N 15.490 14.418 11.072 10.545 0.986 -0.621 HAQ M17 114 # 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 M17 CAB CAO DOUB N N 1 M17 CAO CBD SING N N 2 M17 CBD CBS SING N N 3 M17 CBS CAT SING Y N 4 M17 CBS CAU DOUB Y N 5 M17 CAT CAV DOUB Y N 6 M17 CAV CBU SING Y N 7 M17 CAU CAW SING Y N 8 M17 CAW CBU DOUB Y N 9 M17 CBU CBH SING N N 10 M17 CBH CCC SING N N 11 M17 CCC CBR SING N N 12 M17 CCC OAM SING N N 13 M17 CCC CBF SING N N 14 M17 CBR OAL DOUB N N 15 M17 CBR N SING N N 16 M17 N CA SING N N 17 M17 CA CB SING N N 18 M17 CA C SING N N 19 M17 CB CG2 SING N N 20 M17 CB CG1 SING N N 21 M17 C O DOUB N N 22 M17 C NBJ SING N N 23 M17 NBJ CBB SING N N 24 M17 CBB CAN SING N N 25 M17 CAN CAA DOUB N N 26 M17 CBF CBC SING N N 27 M17 CBC CBE SING N N 28 M17 CBE NCA SING N N 29 M17 NCA NBM SING N N 30 M17 NCA CBG SING N N 31 M17 NBM CBQ SING N N 32 M17 CBQ OAK DOUB N N 33 M17 CBQ CBZ SING N N 34 M17 CBZ CCB SING N N 35 M17 CBZ NBK SING N N 36 M17 CCB CAH SING N N 37 M17 CCB CAF SING N N 38 M17 CCB CAG SING N N 39 M17 NBK CBO SING N N 40 M17 CBO OAI DOUB N N 41 M17 CBO OBN SING N N 42 M17 OBN CAC SING N N 43 M17 CBG CBT SING N N 44 M17 CBT CAX SING Y N 45 M17 CBT CAY DOUB Y N 46 M17 CAX CAZ DOUB Y N 47 M17 CAZ CBW SING Y N 48 M17 CAY CBA SING Y N 49 M17 CBA CBW DOUB Y N 50 M17 CBW CBV SING N N 51 M17 CBV CAR SING Y N 52 M17 CBV CAS DOUB Y N 53 M17 CAR CAP DOUB Y N 54 M17 CAP CXX SING Y N 55 M17 CXX CAQ DOUB Y N 56 M17 CAQ CAS SING Y N 57 M17 CAB HAB1 SING N N 58 M17 CAB HAB2 SING N N 59 M17 CAO HAO1 SING N N 60 M17 CBD HBD1 SING N N 61 M17 CBD HBD2 SING N N 62 M17 CAT HAT SING N N 63 M17 CAU HAU SING N N 64 M17 CAV HAV SING N N 65 M17 CAW HAW SING N N 66 M17 CBH HBH1 SING N N 67 M17 CBH HBH2 SING N N 68 M17 OAM HAM SING N N 69 M17 CBF HBF1 SING N N 70 M17 CBF HBF2 SING N N 71 M17 N H SING N N 72 M17 CA HA SING N N 73 M17 CB HB SING N N 74 M17 CG2 HG21 SING N N 75 M17 CG2 HG22 SING N N 76 M17 CG2 HG23 SING N N 77 M17 CG1 HG11 SING N N 78 M17 CG1 HG12 SING N N 79 M17 CG1 HG13 SING N N 80 M17 NBJ HBJ SING N N 81 M17 CBB HBB1 SING N N 82 M17 CBB HBB2 SING N N 83 M17 CAN HAN1 SING N N 84 M17 CAA HAA1 SING N N 85 M17 CAA HAA2 SING N N 86 M17 CBC HBC1 SING N N 87 M17 CBC HBC2 SING N N 88 M17 CBE HBE1 SING N N 89 M17 CBE HBE2 SING N N 90 M17 NBM HBM SING N N 91 M17 CBG HBG1 SING N N 92 M17 CBG HBG2 SING N N 93 M17 CBZ HBZ SING N N 94 M17 NBK HBK SING N N 95 M17 CAH HAH1 SING N N 96 M17 CAH HAH2 SING N N 97 M17 CAH HAH3 SING N N 98 M17 CAF HAF1 SING N N 99 M17 CAF HAF2 SING N N 100 M17 CAF HAF3 SING N N 101 M17 CAG HAG1 SING N N 102 M17 CAG HAG2 SING N N 103 M17 CAG HAG3 SING N N 104 M17 CAC HAC1 SING N N 105 M17 CAC HAC2 SING N N 106 M17 CAC HAC3 SING N N 107 M17 CAX HAX SING N N 108 M17 CAY HAY SING N N 109 M17 CAZ HAZ SING N N 110 M17 CBA HBA SING N N 111 M17 CAR HAR SING N N 112 M17 CAS HAS SING N N 113 M17 CAP HAP SING N N 114 M17 CXX HXX SING N N 115 M17 CAQ HAQ SING N N 116 # 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 M17 SMILES ACDLabs 12.01 "O=C(NC/C=C)C(NC(=O)C(O)(Cc1ccc(cc1)C\C=C)CCCN(NC(=O)C(NC(=O)OC)C(C)(C)C)Cc2ccc(cc2)c3ccccc3)C(C)C" M17 InChI InChI 1.03 ;InChI=1S/C44H59N5O6/c1-9-15-32-18-20-33(21-19-32)29-44(54,41(52)46-37(31(3)4)39(50)45-27-10-2)26-14-28-49(48-40(51)38(43(5,6)7)47-42(53)55-8)30-34-22-24-36(25-23-34)35-16-12-11-13-17-35/h9-13,16-25,31,37-38,54H,1-2,14-15,26-30H2,3-8H3,(H,45,50)(H,46,52)(H,47,53)(H,48,51)/t37-,38+,44+/m0/s1 ; M17 InChIKey InChI 1.03 VXCLCFNUDTXLDD-NAAHQDJQSA-N M17 SMILES_CANONICAL CACTVS 3.385 "COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccc(CC=C)cc1)C(=O)N[C@@H](C(C)C)C(=O)NCC=C)Cc2ccc(cc2)c3ccccc3)C(C)(C)C" M17 SMILES CACTVS 3.385 "COC(=O)N[CH](C(=O)NN(CCC[C](O)(Cc1ccc(CC=C)cc1)C(=O)N[CH](C(C)C)C(=O)NCC=C)Cc2ccc(cc2)c3ccccc3)C(C)(C)C" M17 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)[C@@H](C(=O)NCC=C)NC(=O)[C@@](CCCN(Cc1ccc(cc1)c2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)(Cc3ccc(cc3)CC=C)O" M17 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)C(C(=O)NCC=C)NC(=O)C(CCCN(Cc1ccc(cc1)c2ccccc2)NC(=O)C(C(C)(C)C)NC(=O)OC)(Cc3ccc(cc3)CC=C)O" # 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 M17 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl {(2S)-1-[2-(biphenyl-4-ylmethyl)-2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate" M17 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "methyl N-[(2S)-3,3-dimethyl-1-[2-[(4R)-5-[[(2S)-3-methyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-[(4-prop-2-enylphenyl)methyl]pentyl]-2-[(4-phenylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-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 M17 "Create component" 2014-01-28 EBI M17 "Other modification" 2014-02-11 EBI M17 "Initial release" 2014-12-10 RCSB #