data_CZ3 # _chem_comp.id CZ3 _chem_comp.name "1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole]" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C46 H60 N14 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-04 _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 969.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CZ3 _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 3G76 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 CZ3 CAU CAU C 0 1 Y N N 22.217 16.572 58.867 2.944 -6.844 0.646 CAU CZ3 1 CZ3 CAQ CAQ C 0 1 Y N N 21.892 17.798 58.168 2.553 -8.158 0.481 CAQ CZ3 2 CZ3 CAO CAO C 0 1 Y N N 22.676 18.952 58.339 1.224 -8.462 0.250 CAO CZ3 3 CZ3 CAR CAR C 0 1 Y N N 23.782 18.936 59.196 0.282 -7.451 0.184 CAR CZ3 4 CZ3 CAV CAV C 0 1 Y N N 24.103 17.753 59.870 0.665 -6.135 0.349 CAV CZ3 5 CZ3 CCA CCA C 0 1 Y N N 23.337 16.586 59.710 2.000 -5.826 0.581 CCA CZ3 6 CZ3 SBU SBU S 0 1 N N N 23.796 15.133 60.588 2.494 -4.148 0.791 SBU CZ3 7 CZ3 CCC CCC C 0 1 Y N N 23.387 15.628 62.228 2.984 -3.764 -0.857 CCC CZ3 8 CZ3 NBK NBK N 0 1 Y N N 22.382 16.408 62.586 2.865 -4.544 -1.909 NBK CZ3 9 CZ3 NBI NBI N 0 1 Y N N 22.453 16.501 63.817 3.319 -3.958 -2.958 NBI CZ3 10 CZ3 NBM NBM N 0 1 Y N N 23.410 15.858 64.272 3.754 -2.781 -2.660 NBM CZ3 11 CZ3 NCO NCO N 0 1 Y N N 23.994 15.288 63.349 3.548 -2.608 -1.280 NCO CZ3 12 CZ3 CBG CBG C 0 1 N N N 25.200 14.442 63.472 3.875 -1.430 -0.473 CBG CZ3 13 CZ3 CCI CCI C 0 1 N N S 25.016 12.966 63.900 5.342 -1.497 -0.045 CCI CZ3 14 CZ3 CBC CBC C 0 1 N N N 24.117 12.828 65.135 5.568 -2.721 0.868 CBC CZ3 15 CZ3 CBA CBA C 0 1 N N N 25.049 12.540 66.328 6.569 -2.186 1.925 CBA CZ3 16 CZ3 CBE CBE C 0 1 N N N 26.462 12.794 65.803 6.095 -0.721 2.089 CBE CZ3 17 CZ3 NCM NCM N 0 1 N N N 26.326 12.487 64.368 5.691 -0.301 0.735 NCM CZ3 18 CZ3 CBY CBY C 0 1 N N N 27.258 11.875 63.619 5.648 0.970 0.287 CBY CZ3 19 CZ3 OAI OAI O 0 1 N N N 27.054 11.673 62.422 5.215 1.207 -0.821 OAI CZ3 20 CZ3 CCK CCK C 0 1 N N S 28.601 11.471 64.274 6.138 2.094 1.162 CCK CZ3 21 CZ3 NBO NBO N 0 1 N N N 29.123 10.120 63.929 6.439 3.263 0.332 NBO CZ3 22 CZ3 C C C 0 1 N N N 28.348 9.037 63.807 7.627 3.353 -0.299 C CZ3 23 CZ3 O O O 0 1 N N N 27.128 9.057 63.959 8.410 2.428 -0.253 O CZ3 24 CZ3 CA CA C 0 1 N N S 29.045 7.689 63.485 7.983 4.604 -1.061 CA CZ3 25 CZ3 CB CB C 0 1 N N N 30.416 7.837 62.798 6.956 4.834 -2.171 CB CZ3 26 CZ3 N N N 0 1 N N N 28.148 6.816 62.696 9.319 4.454 -1.652 N CZ3 27 CZ3 CAA CAA C 0 1 N N N 27.489 7.493 61.556 9.947 5.763 -1.874 CAA CZ3 28 CZ3 CCG CCG C 0 1 N N R 29.621 12.542 63.908 5.054 2.458 2.180 CCG CZ3 29 CZ3 CAE CAE C 0 1 N N N 30.155 12.298 62.496 5.543 3.613 3.055 CAE CZ3 30 CZ3 OBS OBS O 0 1 N N N 28.881 13.773 63.940 3.866 2.852 1.490 OBS CZ3 31 CZ3 CAY CAY C 0 1 N N N 29.389 14.710 62.989 2.660 2.568 2.201 CAY CZ3 32 CZ3 CAM CAM C 0 1 N N N 28.393 15.767 63.032 1.505 3.012 1.405 CAM CZ3 33 CZ3 CAK CAK C 0 1 N N N 27.585 16.634 63.107 0.583 3.367 0.770 CAK CZ3 34 CZ3 CAL CAL C 0 1 N N N 26.548 17.542 63.122 -0.498 3.783 0.025 CAL CZ3 35 CZ3 CAN CAN C 0 1 N N N 25.595 18.267 63.005 -1.420 4.137 -0.610 CAN CZ3 36 CZ3 CAZ CAZ C 0 1 N N N 24.422 19.126 63.182 -2.575 4.582 -1.406 CAZ CZ3 37 CZ3 OBT OBT O 0 1 N N N 24.064 18.814 64.527 -3.781 4.298 -0.695 OBT CZ3 38 CZ3 CCH CCH C 0 1 N N R 24.311 19.931 65.405 -4.972 4.597 -1.427 CCH CZ3 39 CZ3 CAF CAF C 0 1 N N N 25.091 21.093 64.731 -5.332 6.071 -1.234 CAF CZ3 40 CZ3 CCL CCL C 0 1 N N S 24.864 19.438 66.774 -6.118 3.721 -0.916 CCL CZ3 41 CZ3 NBP NBP N 0 1 N N N 24.903 20.592 67.707 -6.441 4.095 0.463 NBP CZ3 42 CZ3 CBX CBX C 0 1 N N N 23.887 21.407 68.047 -5.515 3.960 1.433 CBX CZ3 43 CZ3 OAH OAH O 0 1 N N N 24.053 22.351 68.824 -4.440 3.459 1.179 OAH CZ3 44 CZ3 CCF CCF C 0 1 N N S 22.480 21.122 67.442 -5.815 4.432 2.832 CCF CZ3 45 CZ3 CAD CAD C 0 1 N N N 21.935 22.383 66.745 -5.814 5.961 2.866 CAD CZ3 46 CZ3 NBR NBR N 0 1 N N N 21.542 20.738 68.515 -4.789 3.921 3.751 NBR CZ3 47 CZ3 CAB CAB C 0 1 N N N 21.037 19.369 68.324 -5.284 3.903 5.134 CAB CZ3 48 CZ3 CBZ CBZ C 0 1 N N N 26.266 18.740 66.630 -5.701 2.273 -0.960 CBZ CZ3 49 CZ3 OAJ OAJ O 0 1 N N N 26.306 17.530 66.386 -5.555 1.653 0.072 OAJ CZ3 50 CZ3 NCN NCN N 0 1 N N N 27.432 19.431 66.769 -5.492 1.668 -2.145 NCN CZ3 51 CZ3 CBF CBF C 0 1 N N N 27.484 20.879 67.055 -5.539 2.323 -3.465 CBF CZ3 52 CZ3 CBB CBB C 0 1 N N N 28.603 21.019 68.075 -5.856 1.182 -4.464 CBB CZ3 53 CZ3 CBD CBD C 0 1 N N N 29.524 19.830 67.795 -5.050 0.004 -3.856 CBD CZ3 54 CZ3 CCJ CCJ C 0 1 N N S 28.864 19.001 66.668 -5.173 0.245 -2.337 CCJ CZ3 55 CZ3 CBH CBH C 0 1 N N N 29.247 17.486 66.820 -3.849 -0.088 -1.645 CBH CZ3 56 CZ3 NCP NCP N 0 1 Y N N 30.690 17.326 67.197 -3.589 -1.526 -1.758 NCP CZ3 57 CZ3 NBN NBN N 0 1 Y N N 31.465 18.262 67.423 -2.969 -2.200 -2.824 NBN CZ3 58 CZ3 NBJ NBJ N 0 1 Y N N 32.593 17.856 67.723 -2.944 -3.450 -2.511 NBJ CZ3 59 CZ3 NBL NBL N 0 1 Y N N 32.625 16.624 67.709 -3.482 -3.633 -1.360 NBL CZ3 60 CZ3 CCD CCD C 0 1 Y N N 31.409 16.219 67.377 -3.887 -2.489 -0.854 CCD CZ3 61 CZ3 SBV SBV S 0 1 N N N 30.944 14.520 67.218 -4.674 -2.253 0.705 SBV CZ3 62 CZ3 CCB CCB C 0 1 Y N N 32.483 13.794 66.730 -4.626 -3.902 1.324 CCB CZ3 63 CZ3 CAW CAW C 0 1 Y N N 33.430 13.440 67.697 -4.251 -4.141 2.641 CAW CZ3 64 CZ3 CAS CAS C 0 1 Y N N 34.645 12.870 67.313 -4.214 -5.435 3.122 CAS CZ3 65 CZ3 CAP CAP C 0 1 Y N N 34.916 12.648 65.962 -4.550 -6.492 2.296 CAP CZ3 66 CZ3 CAT CAT C 0 1 Y N N 33.976 12.998 64.990 -4.923 -6.258 0.985 CAT CZ3 67 CZ3 CAX CAX C 0 1 Y N N 32.760 13.571 65.376 -4.968 -4.966 0.498 CAX CZ3 68 CZ3 HAU HAU H 0 1 N N N 21.619 15.681 58.744 3.982 -6.608 0.831 HAU CZ3 69 CZ3 HAQ HAQ H 0 1 N N N 21.038 17.826 57.508 3.286 -8.949 0.531 HAQ CZ3 70 CZ3 HAO HAO H 0 1 N N N 22.423 19.857 57.806 0.921 -9.490 0.120 HAO CZ3 71 CZ3 HAR HAR H 0 1 N N N 24.380 19.825 59.335 -0.756 -7.692 0.003 HAR CZ3 72 CZ3 HAV HAV H 0 1 N N N 24.959 17.736 60.528 -0.071 -5.347 0.297 HAV CZ3 73 CZ3 HBG HBG H 0 1 N N N 25.677 14.426 62.481 3.709 -0.528 -1.062 HBG CZ3 74 CZ3 HBGA HBGA H 0 0 N N N 25.778 14.899 64.289 3.239 -1.409 0.412 HBGA CZ3 75 CZ3 HCI HCI H 0 1 N N N 24.589 12.422 63.045 5.982 -1.568 -0.925 HCI CZ3 76 CZ3 HBC HBC H 0 1 N N N 23.552 13.756 65.304 4.635 -3.027 1.340 HBC CZ3 77 CZ3 HBCA HBCA H 0 0 N N N 23.384 12.019 65.002 6.005 -3.546 0.305 HBCA CZ3 78 CZ3 HBA HBA H 0 1 N N N 24.819 13.203 67.175 6.477 -2.734 2.863 HBA CZ3 79 CZ3 HBAA HBAA H 0 0 N N N 24.930 11.512 66.702 7.592 -2.226 1.550 HBAA CZ3 80 CZ3 HBE HBE H 0 1 N N N 26.782 13.833 65.972 5.246 -0.671 2.771 HBE CZ3 81 CZ3 HBEA HBEA H 0 0 N N N 27.231 12.190 66.308 6.911 -0.096 2.453 HBEA CZ3 82 CZ3 HCK HCK H 0 1 N N N 28.417 11.403 65.356 7.039 1.780 1.688 HCK CZ3 83 CZ3 HNBO HNBO H 0 0 N N N 30.107 10.017 63.780 5.784 3.972 0.236 HNBO CZ3 84 CZ3 HA HA H 0 1 N N N 29.254 7.217 64.456 7.980 5.456 -0.381 HA CZ3 85 CZ3 HB HB H 0 1 N N N 30.278 7.872 61.707 5.965 4.946 -1.732 HB CZ3 86 CZ3 HBB HBB H 0 1 N N N 30.897 8.766 63.137 7.214 5.739 -2.722 HBB CZ3 87 CZ3 HBD HBD H 0 1 N N N 31.051 6.978 63.059 6.959 3.982 -2.851 HBD CZ3 88 CZ3 HN HN H 0 1 N N N 28.695 6.062 62.332 9.904 3.865 -1.079 HN CZ3 89 CZ3 HAA HAA H 0 1 N N N 27.326 8.552 61.803 10.935 5.623 -2.313 HAA CZ3 90 CZ3 HAAA HAAA H 0 0 N N N 28.130 7.419 60.665 9.329 6.352 -2.552 HAAA CZ3 91 CZ3 HAAB HAAB H 0 0 N N N 26.521 7.011 61.353 10.043 6.286 -0.923 HAAB CZ3 92 CZ3 HCG HCG H 0 1 N N N 30.484 12.548 64.590 4.840 1.592 2.807 HCG CZ3 93 CZ3 HAE HAE H 0 1 N N N 29.313 12.239 61.790 4.772 3.872 3.780 HAE CZ3 94 CZ3 HAEA HAEA H 0 0 N N N 30.819 13.126 62.207 6.450 3.312 3.581 HAEA CZ3 95 CZ3 HAEB HAEB H 0 0 N N N 30.717 11.353 62.475 5.758 4.479 2.428 HAEB CZ3 96 CZ3 HAY HAY H 0 1 N N N 30.388 15.076 63.267 2.587 1.495 2.379 HAY CZ3 97 CZ3 HAYA HAYA H 0 0 N N N 29.529 14.282 61.985 2.668 3.094 3.155 HAYA CZ3 98 CZ3 HAZ HAZ H 0 1 N N N 24.657 20.192 63.046 -2.503 5.655 -1.584 HAZ CZ3 99 CZ3 HAZA HAZA H 0 0 N N N 23.620 18.954 62.449 -2.583 4.056 -2.360 HAZA CZ3 100 CZ3 HCH HCH H 0 1 N N N 23.349 20.412 65.634 -4.807 4.398 -2.486 HCH CZ3 101 CZ3 HAF HAF H 0 1 N N N 25.275 21.888 65.469 -5.497 6.270 -0.175 HAF CZ3 102 CZ3 HAFA HAFA H 0 0 N N N 26.052 20.717 64.350 -4.516 6.695 -1.597 HAFA CZ3 103 CZ3 HAFB HAFB H 0 0 N N N 24.498 21.497 63.897 -6.240 6.299 -1.792 HAFB CZ3 104 CZ3 HCL HCL H 0 1 N N N 24.196 18.665 67.181 -6.995 3.866 -1.547 HCL CZ3 105 CZ3 HNBP HNBP H 0 0 N N N 25.787 20.787 68.132 -7.322 4.439 0.678 HNBP CZ3 106 CZ3 HCF HCF H 0 1 N N N 22.575 20.305 66.712 -6.794 4.062 3.138 HCF CZ3 107 CZ3 HAD HAD H 0 1 N N N 21.805 23.185 67.486 -4.835 6.331 2.560 HAD CZ3 108 CZ3 HADA HADA H 0 0 N N N 22.645 22.710 65.972 -6.575 6.340 2.184 HADA CZ3 109 CZ3 HADB HADB H 0 0 N N N 20.965 22.154 66.279 -6.031 6.303 3.878 HADB CZ3 110 CZ3 HNBR HNBR H 0 0 N N N 22.019 20.786 69.393 -4.474 3.005 3.468 HNBR CZ3 111 CZ3 HAB HAB H 0 1 N N N 20.911 19.171 67.249 -4.505 3.521 5.794 HAB CZ3 112 CZ3 HABA HABA H 0 0 N N N 21.755 18.651 68.747 -5.552 4.915 5.438 HABA CZ3 113 CZ3 HABB HABB H 0 0 N N N 20.067 19.262 68.832 -6.162 3.260 5.198 HABB CZ3 114 CZ3 HBF HBF H 0 1 N N N 27.700 21.458 66.145 -6.327 3.076 -3.487 HBF CZ3 115 CZ3 HBFA HBFA H 0 0 N N N 26.525 21.266 67.430 -4.575 2.775 -3.699 HBFA CZ3 116 CZ3 HBBA HBBA H 0 0 N N N 29.136 21.973 67.952 -6.923 0.960 -4.477 HBBA CZ3 117 CZ3 HBBB HBBB H 0 0 N N N 28.227 21.021 69.109 -5.496 1.427 -5.463 HBBB CZ3 118 CZ3 HBDA HBDA H 0 0 N N N 30.517 20.183 67.478 -5.495 -0.952 -4.134 HBDA CZ3 119 CZ3 HBDB HBDB H 0 0 N N N 29.661 19.220 68.700 -4.006 0.049 -4.167 HBDB CZ3 120 CZ3 HCJ HCJ H 0 1 N N N 29.195 19.166 65.632 -5.973 -0.372 -1.929 HCJ CZ3 121 CZ3 HBH HBH H 0 1 N N N 28.622 17.038 67.606 -3.041 0.466 -2.121 HBH CZ3 122 CZ3 HBHA HBHA H 0 0 N N N 29.081 16.985 65.855 -3.909 0.189 -0.593 HBHA CZ3 123 CZ3 HAW HAW H 0 1 N N N 33.221 13.608 68.743 -3.989 -3.316 3.286 HAW CZ3 124 CZ3 HAS HAS H 0 1 N N N 35.375 12.601 68.062 -3.923 -5.622 4.145 HAS CZ3 125 CZ3 HAP HAP H 0 1 N N N 35.855 12.204 65.667 -4.520 -7.503 2.675 HAP CZ3 126 CZ3 HAT HAT H 0 1 N N N 34.187 12.827 63.945 -5.184 -7.086 0.342 HAT CZ3 127 CZ3 HAX HAX H 0 1 N N N 32.032 13.843 64.626 -5.264 -4.784 -0.524 HAX CZ3 128 # 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 CZ3 CAU CAQ DOUB Y N 1 CZ3 CAU CCA SING Y N 2 CZ3 CAQ CAO SING Y N 3 CZ3 CAO CAR DOUB Y N 4 CZ3 CAR CAV SING Y N 5 CZ3 CAV CCA DOUB Y N 6 CZ3 CCA SBU SING N N 7 CZ3 SBU CCC SING N N 8 CZ3 CCC NBK DOUB Y N 9 CZ3 CCC NCO SING Y N 10 CZ3 NBK NBI SING Y N 11 CZ3 NBI NBM DOUB Y N 12 CZ3 NBM NCO SING Y N 13 CZ3 NCO CBG SING N N 14 CZ3 CBG CCI SING N N 15 CZ3 CCI CBC SING N N 16 CZ3 CCI NCM SING N N 17 CZ3 CBC CBA SING N N 18 CZ3 CBA CBE SING N N 19 CZ3 CBE NCM SING N N 20 CZ3 NCM CBY SING N N 21 CZ3 CBY OAI DOUB N N 22 CZ3 CBY CCK SING N N 23 CZ3 CCK NBO SING N N 24 CZ3 CCK CCG SING N N 25 CZ3 NBO C SING N N 26 CZ3 C O DOUB N N 27 CZ3 C CA SING N N 28 CZ3 CA CB SING N N 29 CZ3 CA N SING N N 30 CZ3 N CAA SING N N 31 CZ3 CCG CAE SING N N 32 CZ3 CCG OBS SING N N 33 CZ3 OBS CAY SING N N 34 CZ3 CAY CAM SING N N 35 CZ3 CAM CAK TRIP N N 36 CZ3 CAK CAL SING N N 37 CZ3 CAL CAN TRIP N N 38 CZ3 CAN CAZ SING N N 39 CZ3 CAZ OBT SING N N 40 CZ3 OBT CCH SING N N 41 CZ3 CCH CAF SING N N 42 CZ3 CCH CCL SING N N 43 CZ3 CCL NBP SING N N 44 CZ3 CCL CBZ SING N N 45 CZ3 NBP CBX SING N N 46 CZ3 CBX OAH DOUB N N 47 CZ3 CBX CCF SING N N 48 CZ3 CCF CAD SING N N 49 CZ3 CCF NBR SING N N 50 CZ3 NBR CAB SING N N 51 CZ3 CBZ OAJ DOUB N N 52 CZ3 CBZ NCN SING N N 53 CZ3 NCN CBF SING N N 54 CZ3 NCN CCJ SING N N 55 CZ3 CBF CBB SING N N 56 CZ3 CBB CBD SING N N 57 CZ3 CBD CCJ SING N N 58 CZ3 CCJ CBH SING N N 59 CZ3 CBH NCP SING N N 60 CZ3 NCP NBN SING Y N 61 CZ3 NCP CCD SING Y N 62 CZ3 NBN NBJ DOUB Y N 63 CZ3 NBJ NBL SING Y N 64 CZ3 NBL CCD DOUB Y N 65 CZ3 CCD SBV SING N N 66 CZ3 SBV CCB SING N N 67 CZ3 CCB CAW DOUB Y N 68 CZ3 CCB CAX SING Y N 69 CZ3 CAW CAS SING Y N 70 CZ3 CAS CAP DOUB Y N 71 CZ3 CAP CAT SING Y N 72 CZ3 CAT CAX DOUB Y N 73 CZ3 CAU HAU SING N N 74 CZ3 CAQ HAQ SING N N 75 CZ3 CAO HAO SING N N 76 CZ3 CAR HAR SING N N 77 CZ3 CAV HAV SING N N 78 CZ3 CBG HBG SING N N 79 CZ3 CBG HBGA SING N N 80 CZ3 CCI HCI SING N N 81 CZ3 CBC HBC SING N N 82 CZ3 CBC HBCA SING N N 83 CZ3 CBA HBA SING N N 84 CZ3 CBA HBAA SING N N 85 CZ3 CBE HBE SING N N 86 CZ3 CBE HBEA SING N N 87 CZ3 CCK HCK SING N N 88 CZ3 NBO HNBO SING N N 89 CZ3 CA HA SING N N 90 CZ3 CB HB SING N N 91 CZ3 CB HBB SING N N 92 CZ3 CB HBD SING N N 93 CZ3 N HN SING N N 94 CZ3 CAA HAA SING N N 95 CZ3 CAA HAAA SING N N 96 CZ3 CAA HAAB SING N N 97 CZ3 CCG HCG SING N N 98 CZ3 CAE HAE SING N N 99 CZ3 CAE HAEA SING N N 100 CZ3 CAE HAEB SING N N 101 CZ3 CAY HAY SING N N 102 CZ3 CAY HAYA SING N N 103 CZ3 CAZ HAZ SING N N 104 CZ3 CAZ HAZA SING N N 105 CZ3 CCH HCH SING N N 106 CZ3 CAF HAF SING N N 107 CZ3 CAF HAFA SING N N 108 CZ3 CAF HAFB SING N N 109 CZ3 CCL HCL SING N N 110 CZ3 NBP HNBP SING N N 111 CZ3 CCF HCF SING N N 112 CZ3 CAD HAD SING N N 113 CZ3 CAD HADA SING N N 114 CZ3 CAD HADB SING N N 115 CZ3 NBR HNBR SING N N 116 CZ3 CAB HAB SING N N 117 CZ3 CAB HABA SING N N 118 CZ3 CAB HABB SING N N 119 CZ3 CBF HBF SING N N 120 CZ3 CBF HBFA SING N N 121 CZ3 CBB HBBA SING N N 122 CZ3 CBB HBBB SING N N 123 CZ3 CBD HBDA SING N N 124 CZ3 CBD HBDB SING N N 125 CZ3 CCJ HCJ SING N N 126 CZ3 CBH HBH SING N N 127 CZ3 CBH HBHA SING N N 128 CZ3 CAW HAW SING N N 129 CZ3 CAS HAS SING N N 130 CZ3 CAP HAP SING N N 131 CZ3 CAT HAT SING N N 132 CZ3 CAX HAX SING N N 133 # 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 CZ3 SMILES ACDLabs 10.04 "O=C(N3C(Cn2nnnc2Sc1ccccc1)CCC3)C(NC(=O)C(NC)C)C(OCC#CC#CCOC(C)C(NC(=O)C(NC)C)C(=O)N4CCCC4Cn6nnnc6Sc5ccccc5)C" CZ3 SMILES_CANONICAL CACTVS 3.341 "CN[C@@H](C)C(=O)N[C@@H]([C@@H](C)OCC#CC#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cn2nnnc2Sc3ccccc3)C(=O)N4CCC[C@H]4Cn5nnnc5Sc6ccccc6" CZ3 SMILES CACTVS 3.341 "CN[CH](C)C(=O)N[CH]([CH](C)OCC#CC#CCO[CH](C)[CH](NC(=O)[CH](C)NC)C(=O)N1CCC[CH]1Cn2nnnc2Sc3ccccc3)C(=O)N4CCC[CH]4Cn5nnnc5Sc6ccccc6" CZ3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@@H](C(=O)N1CCC[C@H]1Cn2c(nnn2)Sc3ccccc3)NC(=O)[C@H](C)NC)OCC#CC#CCO[C@H](C)[C@@H](C(=O)N4CCC[C@H]4Cn5c(nnn5)Sc6ccccc6)NC(=O)[C@H](C)NC" CZ3 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(C(=O)N1CCCC1Cn2c(nnn2)Sc3ccccc3)NC(=O)C(C)NC)OCC#CC#CCOC(C)C(C(=O)N4CCCC4Cn5c(nnn5)Sc6ccccc6)NC(=O)C(C)NC" CZ3 InChI InChI 1.03 ;InChI=1S/C46H60N14O6S2/c1-31(47-5)41(61)49-39(43(63)57-25-17-19-35(57)29-59-45(51-53-55-59)67-37-21-11-9-12-22-37)33(3)65-27-15-7-8-16-28-66-34(4)40(50-42(62)32(2)48-6)44(64)58-26-18-20-36(58)30-60-46(52-54-56-60)68-38-23-13-10-14-24-38/h9-14,21-24,31-36,39-40,47-48H,17-20,25-30H2,1-6H3,(H,49,61)(H,50,62)/t31-,32-,33+,34+,35-,36-,39-,40-/m0/s1 ; CZ3 InChIKey InChI 1.03 CDUYVSXKBIKUNH-RAUIGOKHSA-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 CZ3 "SYSTEMATIC NAME" ACDLabs 10.04 "1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole]" CZ3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ;(2S)-2-methylamino-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-methylaminopropanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyl-1,2,3,4-tetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylsulfanyl-1,2,3,4-tetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CZ3 "Create component" 2009-03-04 PDBJ CZ3 "Modify aromatic_flag" 2011-06-04 RCSB CZ3 "Modify descriptor" 2011-06-04 RCSB #