data_9MW # _chem_comp.id 9MW _chem_comp.name "methyl [(2S)-1-(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}-2-[4-(pyridin-4-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C43 H58 N6 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-31 _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 754.957 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9MW _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 4CP7 _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 9MW CAB CAB C 0 1 N N N 4.532 25.365 0.241 -7.053 -4.619 1.422 CAB 9MW 1 9MW CAO CAO C 0 1 N N N 5.871 25.674 0.888 -7.014 -3.382 1.851 CAO 9MW 2 9MW CBD CBD C 0 1 N N N 6.110 25.298 2.305 -6.216 -3.036 3.082 CBD 9MW 3 9MW CBS CBS C 0 1 Y N N 7.489 24.945 2.502 -5.189 -1.989 2.736 CBS 9MW 4 9MW CAT CAT C 0 1 Y N N 7.819 23.705 3.070 -5.466 -0.651 2.950 CAT 9MW 5 9MW CAV CAV C 0 1 Y N N 9.158 23.356 3.265 -4.524 0.309 2.632 CAV 9MW 6 9MW CAU CAU C 0 1 Y N N 8.508 25.830 2.133 -3.967 -2.366 2.211 CAU 9MW 7 9MW CAW CAW C 0 1 Y N N 9.859 25.472 2.332 -3.024 -1.406 1.894 CAW 9MW 8 9MW CBU CBU C 0 1 Y N N 10.179 24.245 2.894 -3.304 -0.068 2.101 CBU 9MW 9 9MW CBH CBH C 0 1 N N N 11.550 23.888 3.094 -2.277 0.979 1.756 CBH 9MW 10 9MW CBR CBR C 0 1 N N N 10.840 24.468 5.534 -3.723 1.871 -0.050 CBR 9MW 11 9MW OAL OAL O 0 1 N N N 10.478 23.438 6.114 -3.889 3.072 -0.074 OAL 9MW 12 9MW N N N 0 1 N N N 10.258 25.666 5.708 -4.755 1.042 -0.304 N 9MW 13 9MW CA CA C 0 1 N N S 9.081 25.835 6.637 -6.078 1.593 -0.609 CA 9MW 14 9MW CB CB C 0 1 N N N 9.524 26.426 8.111 -6.163 1.918 -2.102 CB 9MW 15 9MW CG1 CG1 C 0 1 N N N 10.958 25.969 8.465 -5.088 2.946 -2.462 CG1 9MW 16 9MW CG2 CG2 C 0 1 N N N 9.443 27.980 8.121 -5.941 0.642 -2.916 CG2 9MW 17 9MW C C C 0 1 N N N 8.030 26.809 5.921 -7.137 0.581 -0.255 C 9MW 18 9MW O O O 0 1 N N N 8.372 27.930 5.479 -6.818 -0.494 0.207 O 9MW 19 9MW NBJ NBJ N 0 1 N N N 6.846 26.348 5.830 -8.438 0.870 -0.451 NBJ 9MW 20 9MW CBB CBB C 0 1 N N N 5.793 27.098 5.214 -9.468 -0.114 -0.107 CBB 9MW 21 9MW CAN CAN C 0 1 N N N 5.049 27.811 6.257 -10.829 0.452 -0.421 CAN 9MW 22 9MW CAA CAA C 0 1 N N N 4.498 27.047 7.435 -11.647 -0.205 -1.205 CAA 9MW 23 9MW OAM OAM O 0 1 N N N 12.558 25.769 4.330 -2.155 0.113 -0.497 OAM 9MW 24 9MW CBF CBF C 0 1 N N N 13.154 23.564 4.998 -1.287 2.332 -0.096 CBF 9MW 25 9MW CBC CBC C 0 1 N N N 13.771 24.138 6.213 0.097 1.734 0.162 CBC 9MW 26 9MW CBE CBE C 0 1 N N N 15.190 23.696 6.278 1.170 2.783 -0.137 CBE 9MW 27 9MW NCA NCA N 0 1 N N N 15.298 22.342 6.841 2.501 2.182 0.026 NCA 9MW 28 9MW NBM NBM N 0 1 N N N 15.911 21.662 6.125 2.721 1.218 -0.916 NBM 9MW 29 9MW CBQ CBQ C 0 1 N N N 15.271 20.617 5.520 2.908 -0.062 -0.539 CBQ 9MW 30 9MW CCC CCC C 0 1 N N R 12.061 24.453 4.502 -2.362 1.305 0.264 CCC 9MW 31 9MW OAK OAK O 0 1 N N N 14.060 20.338 5.680 2.797 -0.373 0.628 OAK 9MW 32 9MW CBZ CBZ C 0 1 N N S 16.187 19.775 4.611 3.253 -1.108 -1.568 CBZ 9MW 33 9MW CCB CCB C 0 1 N N N 15.393 19.051 3.475 2.004 -1.457 -2.379 CCB 9MW 34 9MW CAG CAG C 0 1 N N N 14.546 20.076 2.688 1.439 -0.187 -3.017 CAG 9MW 35 9MW CAH CAH C 0 1 N N N 14.462 17.962 4.090 2.372 -2.458 -3.477 CAH 9MW 36 9MW CAF CAF C 0 1 N N N 16.429 18.360 2.496 0.953 -2.077 -1.457 CAF 9MW 37 9MW NBK NBK N 0 1 N N N 16.850 18.781 5.456 3.750 -2.311 -0.894 NBK 9MW 38 9MW CBO CBO C 0 1 N N N 18.123 18.764 5.594 4.781 -3.000 -1.420 CBO 9MW 39 9MW OAI OAI O 0 1 N N N 18.825 19.603 4.998 5.299 -2.625 -2.453 OAI 9MW 40 9MW OBN OBN O 0 1 N N N 18.718 17.792 6.421 5.237 -4.106 -0.800 OBN 9MW 41 9MW CAC CAC C 0 1 N N N 20.040 18.164 6.759 6.351 -4.798 -1.424 CAC 9MW 42 9MW CBG CBG C 0 1 N N N 16.047 22.468 8.005 3.551 3.209 -0.017 CBG 9MW 43 9MW CBT CBT C 0 1 Y N N 16.228 21.187 8.747 4.886 2.574 0.275 CBT 9MW 44 9MW CAX CAX C 0 1 Y N N 17.512 20.594 8.837 5.653 2.076 -0.763 CAX 9MW 45 9MW CAZ CAZ C 0 1 Y N N 17.679 19.390 9.542 6.877 1.493 -0.502 CAZ 9MW 46 9MW CAY CAY C 0 1 Y N N 15.162 20.585 9.349 5.343 2.498 1.578 CAY 9MW 47 9MW CBA CBA C 0 1 Y N N 15.333 19.379 10.054 6.565 1.918 1.851 CBA 9MW 48 9MW CBW CBW C 0 1 Y N N 16.578 18.786 10.147 7.339 1.408 0.810 CBW 9MW 49 9MW CBV CBV C 0 1 Y N N 16.729 17.568 10.874 8.654 0.783 1.097 CBV 9MW 50 9MW CAR CAR C 0 1 Y N N 17.902 17.390 11.661 9.444 0.267 0.066 CAR 9MW 51 9MW CAP CAP C 0 1 Y N N 18.098 16.228 12.395 10.660 -0.306 0.377 CAP 9MW 52 9MW NBI NBI N 0 1 Y N N 17.152 15.230 12.372 11.078 -0.370 1.627 NBI 9MW 53 9MW CAQ CAQ C 0 1 Y N N 15.980 15.389 11.601 10.364 0.105 2.629 CAQ 9MW 54 9MW CAS CAS C 0 1 Y N N 15.777 16.587 10.845 9.139 0.699 2.405 CAS 9MW 55 9MW HAR HAR H 0 1 N N N 18.649 18.169 11.687 9.107 0.315 -0.959 HAR 9MW 56 9MW HAP HAP H 0 1 N N N 18.995 16.108 12.985 11.277 -0.708 -0.413 HAP 9MW 57 9MW HAQ HAQ H 0 1 N N N 15.236 14.606 11.582 10.745 0.031 3.637 HAQ 9MW 58 9MW HAS HAS H 0 1 N N N 14.880 16.715 10.257 8.559 1.086 3.230 HAS 9MW 59 9MW HBA HBA H 0 1 N N N 14.482 18.912 10.527 6.921 1.859 2.869 HBA 9MW 60 9MW HAZ HAZ H 0 1 N N N 18.656 18.935 9.615 7.475 1.104 -1.312 HAZ 9MW 61 9MW HAY HAY H 0 1 N N N 14.183 21.036 9.284 4.742 2.893 2.384 HAY 9MW 62 9MW HAX HAX H 0 1 N N N 18.361 21.067 8.365 5.294 2.142 -1.779 HAX 9MW 63 9MW HBG1 HBG1 H 0 0 N N N 15.539 23.184 8.668 3.574 3.665 -1.007 HBG1 9MW 64 9MW HBG2 HBG2 H 0 0 N N N 17.041 22.857 7.737 3.341 3.974 0.731 HBG2 9MW 65 9MW HBM HBM H 0 1 N N N 16.881 21.837 5.956 2.743 1.455 -1.857 HBM 9MW 66 9MW HBE1 HBE1 H 0 0 N N N 15.755 24.395 6.912 1.055 3.139 -1.160 HBE1 9MW 67 9MW HBE2 HBE2 H 0 0 N N N 15.614 23.698 5.263 1.063 3.620 0.554 HBE2 9MW 68 9MW HBZ HBZ H 0 1 N N N 16.936 20.435 4.150 4.023 -0.721 -2.235 HBZ 9MW 69 9MW HBK HBK H 0 1 N N N 16.297 18.100 5.936 3.336 -2.610 -0.069 HBK 9MW 70 9MW HAG1 HAG1 H 0 0 N N N 13.991 19.559 1.891 2.179 0.242 -3.692 HAG1 9MW 71 9MW HAG2 HAG2 H 0 0 N N N 13.836 20.566 3.371 0.536 -0.432 -3.577 HAG2 9MW 72 9MW HAG3 HAG3 H 0 0 N N N 15.208 20.833 2.242 1.197 0.535 -2.237 HAG3 9MW 73 9MW HAH1 HAH1 H 0 0 N N N 13.907 17.457 3.286 2.775 -3.363 -3.023 HAH1 9MW 74 9MW HAH2 HAH2 H 0 0 N N N 15.070 17.225 4.635 1.482 -2.707 -4.055 HAH2 9MW 75 9MW HAH3 HAH3 H 0 0 N N N 13.752 18.436 4.784 3.121 -2.017 -4.134 HAH3 9MW 76 9MW HAF1 HAF1 H 0 0 N N N 15.885 17.845 1.690 0.690 -1.364 -0.675 HAF1 9MW 77 9MW HAF2 HAF2 H 0 0 N N N 17.090 19.125 2.062 0.063 -2.325 -2.035 HAF2 9MW 78 9MW HAF3 HAF3 H 0 0 N N N 17.032 17.630 3.056 1.356 -2.982 -1.002 HAF3 9MW 79 9MW HAC1 HAC1 H 0 0 N N N 20.485 17.392 7.404 6.619 -5.668 -0.824 HAC1 9MW 80 9MW HAC2 HAC2 H 0 0 N N N 20.638 18.265 5.842 6.064 -5.121 -2.424 HAC2 9MW 81 9MW HAC3 HAC3 H 0 0 N N N 20.025 19.125 7.294 7.206 -4.125 -1.490 HAC3 9MW 82 9MW HBC1 HBC1 H 0 0 N N N 13.232 23.785 7.105 0.171 1.426 1.205 HBC1 9MW 83 9MW HBC2 HBC2 H 0 0 N N N 13.726 25.236 6.168 0.245 0.869 -0.484 HBC2 9MW 84 9MW HBF1 HBF1 H 0 0 N N N 13.921 23.461 4.216 -1.417 3.224 0.517 HBF1 9MW 85 9MW HBF2 HBF2 H 0 0 N N N 12.737 22.574 5.236 -1.377 2.599 -1.149 HBF2 9MW 86 9MW HBH1 HBH1 H 0 0 N N N 12.160 24.317 2.286 -2.469 1.882 2.336 HBH1 9MW 87 9MW HBH2 HBH2 H 0 0 N N N 11.647 22.792 3.084 -1.281 0.602 1.990 HBH2 9MW 88 9MW HAM HAM H 0 1 N N N 11.861 26.332 4.015 -2.195 0.245 -1.454 HAM 9MW 89 9MW HAW HAW H 0 1 N N N 10.645 26.155 2.046 -2.070 -1.700 1.484 HAW 9MW 90 9MW HAV HAV H 0 1 N N N 9.408 22.400 3.702 -4.740 1.354 2.799 HAV 9MW 91 9MW HAU HAU H 0 1 N N N 8.261 26.786 1.696 -3.749 -3.411 2.048 HAU 9MW 92 9MW HAT HAT H 0 1 N N N 7.036 23.019 3.357 -6.419 -0.357 3.364 HAT 9MW 93 9MW HBD1 HBD1 H 0 0 N N N 5.475 24.438 2.564 -6.884 -2.649 3.851 HBD1 9MW 94 9MW HBD2 HBD2 H 0 0 N N N 5.857 26.150 2.954 -5.714 -3.929 3.452 HBD2 9MW 95 9MW HAO1 HAO1 H 0 0 N N N 6.647 26.165 0.320 -7.554 -2.610 1.322 HAO1 9MW 96 9MW HAB1 HAB1 H 0 0 N N N 3.757 24.873 0.811 -7.625 -4.867 0.540 HAB1 9MW 97 9MW HAB2 HAB2 H 0 0 N N N 4.354 25.637 -0.789 -6.510 -5.390 1.948 HAB2 9MW 98 9MW H H H 0 1 N N N 10.611 26.460 5.213 -4.622 0.082 -0.285 H 9MW 99 9MW HA HA H 0 1 N N N 8.596 24.861 6.797 -6.236 2.502 -0.029 HA 9MW 100 9MW HB HB H 0 1 N N N 8.824 26.026 8.859 -7.147 2.328 -2.329 HB 9MW 101 9MW HG11 HG11 H 0 0 N N N 11.239 26.371 9.450 -5.246 3.855 -1.882 HG11 9MW 102 9MW HG12 HG12 H 0 0 N N N 10.996 24.870 8.493 -4.104 2.536 -2.235 HG12 9MW 103 9MW HG13 HG13 H 0 0 N N N 11.660 26.341 7.704 -5.148 3.178 -3.525 HG13 9MW 104 9MW HG21 HG21 H 0 0 N N N 9.741 28.357 9.110 -6.707 -0.090 -2.659 HG21 9MW 105 9MW HG22 HG22 H 0 0 N N N 10.119 28.387 7.355 -6.002 0.874 -3.979 HG22 9MW 106 9MW HG23 HG23 H 0 0 N N N 8.411 28.295 7.905 -4.957 0.233 -2.689 HG23 9MW 107 9MW HBJ HBJ H 0 1 N N N 6.647 25.440 6.198 -8.694 1.730 -0.821 HBJ 9MW 108 9MW HBB1 HBB1 H 0 0 N N N 6.221 27.822 4.504 -9.310 -1.023 -0.687 HBB1 9MW 109 9MW HBB2 HBB2 H 0 0 N N N 5.117 26.415 4.679 -9.407 -0.346 0.956 HBB2 9MW 110 9MW HAN1 HAN1 H 0 0 N N N 4.896 28.878 6.182 -11.130 1.400 0.001 HAN1 9MW 111 9MW HAA1 HAA1 H 0 0 N N N 3.949 27.566 8.207 -11.346 -1.153 -1.626 HAA1 9MW 112 9MW HAA2 HAA2 H 0 0 N N N 4.652 25.981 7.507 -12.622 0.200 -1.430 HAA2 9MW 113 # 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 9MW CAR CAP SING Y N 1 9MW CAR CBV DOUB Y N 2 9MW CAP NBI DOUB Y N 3 9MW NBI CAQ SING Y N 4 9MW CAQ CAS DOUB Y N 5 9MW CAS CBV SING Y N 6 9MW CBV CBW SING N N 7 9MW CBW CBA SING Y N 8 9MW CBW CAZ DOUB Y N 9 9MW CBA CAY DOUB Y N 10 9MW CAY CBT SING Y N 11 9MW CAZ CAX SING Y N 12 9MW CAX CBT DOUB Y N 13 9MW CBT CBG SING N N 14 9MW CBG NCA SING N N 15 9MW NCA NBM SING N N 16 9MW NCA CBE SING N N 17 9MW NBM CBQ SING N N 18 9MW CBQ OAK DOUB N N 19 9MW CBQ CBZ SING N N 20 9MW CBZ CCB SING N N 21 9MW CBZ NBK SING N N 22 9MW CCB CAG SING N N 23 9MW CCB CAH SING N N 24 9MW CCB CAF SING N N 25 9MW NBK CBO SING N N 26 9MW CBO OAI DOUB N N 27 9MW CBO OBN SING N N 28 9MW OBN CAC SING N N 29 9MW CBE CBC SING N N 30 9MW CBC CBF SING N N 31 9MW CBF CCC SING N N 32 9MW CCC CBH SING N N 33 9MW CCC OAM SING N N 34 9MW CCC CBR SING N N 35 9MW CBH CBU SING N N 36 9MW CBU CAW SING Y N 37 9MW CBU CAV DOUB Y N 38 9MW CAW CAU DOUB Y N 39 9MW CAU CBS SING Y N 40 9MW CAV CAT SING Y N 41 9MW CAT CBS DOUB Y N 42 9MW CBS CBD SING N N 43 9MW CBD CAO SING N N 44 9MW CAO CAB DOUB N N 45 9MW CBR OAL DOUB N N 46 9MW CBR N SING N N 47 9MW N CA SING N N 48 9MW CA CB SING N N 49 9MW CA C SING N N 50 9MW CB CG1 SING N N 51 9MW CB CG2 SING N N 52 9MW C O DOUB N N 53 9MW C NBJ SING N N 54 9MW NBJ CBB SING N N 55 9MW CBB CAN SING N N 56 9MW CAN CAA DOUB N N 57 9MW CAR HAR SING N N 58 9MW CAP HAP SING N N 59 9MW CAQ HAQ SING N N 60 9MW CAS HAS SING N N 61 9MW CBA HBA SING N N 62 9MW CAZ HAZ SING N N 63 9MW CAY HAY SING N N 64 9MW CAX HAX SING N N 65 9MW CBG HBG1 SING N N 66 9MW CBG HBG2 SING N N 67 9MW NBM HBM SING N N 68 9MW CBE HBE1 SING N N 69 9MW CBE HBE2 SING N N 70 9MW CBZ HBZ SING N N 71 9MW NBK HBK SING N N 72 9MW CAG HAG1 SING N N 73 9MW CAG HAG2 SING N N 74 9MW CAG HAG3 SING N N 75 9MW CAH HAH1 SING N N 76 9MW CAH HAH2 SING N N 77 9MW CAH HAH3 SING N N 78 9MW CAF HAF1 SING N N 79 9MW CAF HAF2 SING N N 80 9MW CAF HAF3 SING N N 81 9MW CAC HAC1 SING N N 82 9MW CAC HAC2 SING N N 83 9MW CAC HAC3 SING N N 84 9MW CBC HBC1 SING N N 85 9MW CBC HBC2 SING N N 86 9MW CBF HBF1 SING N N 87 9MW CBF HBF2 SING N N 88 9MW CBH HBH1 SING N N 89 9MW CBH HBH2 SING N N 90 9MW OAM HAM SING N N 91 9MW CAW HAW SING N N 92 9MW CAV HAV SING N N 93 9MW CAU HAU SING N N 94 9MW CAT HAT SING N N 95 9MW CBD HBD1 SING N N 96 9MW CBD HBD2 SING N N 97 9MW CAO HAO1 SING N N 98 9MW CAB HAB1 SING N N 99 9MW CAB HAB2 SING N N 100 9MW N H SING N N 101 9MW CA HA SING N N 102 9MW CB HB SING N N 103 9MW CG1 HG11 SING N N 104 9MW CG1 HG12 SING N N 105 9MW CG1 HG13 SING N N 106 9MW CG2 HG21 SING N N 107 9MW CG2 HG22 SING N N 108 9MW CG2 HG23 SING N N 109 9MW NBJ HBJ SING N N 110 9MW CBB HBB1 SING N N 111 9MW CBB HBB2 SING N N 112 9MW CAN HAN1 SING N N 113 9MW CAA HAA1 SING N N 114 9MW CAA HAA2 SING N N 115 # 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 9MW 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)Cc3ccc(c2ccncc2)cc3)C(C)C" 9MW InChI InChI 1.03 ;InChI=1S/C43H58N6O6/c1-9-12-31-13-15-32(16-14-31)28-43(54,40(52)46-36(30(3)4)38(50)45-24-10-2)23-11-27-49(48-39(51)37(42(5,6)7)47-41(53)55-8)29-33-17-19-34(20-18-33)35-21-25-44-26-22-35/h9-10,13-22,25-26,30,36-37,54H,1-2,11-12,23-24,27-29H2,3-8H3,(H,45,50)(H,46,52)(H,47,53)(H,48,51)/t36-,37+,43+/m0/s1 ; 9MW InChIKey InChI 1.03 AZJLJLJSOQLYEA-COCJHVOVSA-N 9MW 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)c3ccncc3)C(C)(C)C" 9MW 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)c3ccncc3)C(C)(C)C" 9MW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)[C@@H](C(=O)NCC=C)NC(=O)[C@@](CCCN(Cc1ccc(cc1)c2ccncc2)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)(Cc3ccc(cc3)CC=C)O" 9MW SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)C(C(=O)NCC=C)NC(=O)C(CCCN(Cc1ccc(cc1)c2ccncc2)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 9MW "SYSTEMATIC NAME" ACDLabs 12.01 "methyl [(2S)-1-(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}-2-[4-(pyridin-4-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate" 9MW "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-pyridin-4-ylphenyl)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 9MW "Create component" 2014-01-31 EBI 9MW "Other modification" 2014-02-10 EBI 9MW "Initial release" 2014-12-10 RCSB #