data_03B # _chem_comp.id 03B _chem_comp.name "5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimethyl-1H-pyrrole-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C47 H50 Cl N7 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-07 _chem_comp.pdbx_modified_date 2012-06-29 _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 908.526 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 03B _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 3SP7 _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 03B N1 N1 N 0 1 N N N -8.468 -2.000 -8.040 -10.468 -1.257 -0.295 N1 03B 1 03B N2 N2 N 0 1 N N N 2.792 3.923 -6.058 1.260 -1.573 -0.006 N2 03B 2 03B N3 N3 N 0 1 N N N 2.624 6.392 -4.478 3.931 -1.423 -0.980 N3 03B 3 03B N4 N4 N 0 1 Y N N 4.558 13.089 -3.787 10.099 0.653 0.891 N4 03B 4 03B N5 N5 N 1 1 N N N -3.074 1.872 -10.790 -4.847 -0.834 -2.372 N5 03B 5 03B S1 S1 S 0 1 N N N 1.465 -0.439 -10.769 -4.467 -4.475 1.325 S1 03B 6 03B N6 N6 N 0 1 N N N -4.097 -0.050 -9.033 -6.656 0.625 -0.754 N6 03B 7 03B N7 N7 N 0 1 N N N 2.539 -0.464 -9.515 -3.154 -4.102 2.263 N7 03B 8 03B S2 S2 S 0 1 N N N -5.022 1.075 -6.309 -6.045 3.499 0.091 S2 03B 9 03B C1 C1 C 0 1 N N N 6.996 13.268 -4.325 12.207 -0.524 0.109 C1 03B 10 03B C2 C2 C 0 1 N N N -8.979 -1.894 -9.419 -10.504 -2.710 -0.086 C2 03B 11 03B C3 C3 C 0 1 N N N -9.170 -3.030 -7.258 -11.545 -0.591 0.450 C3 03B 12 03B C4 C4 C 0 1 N N N 4.309 14.556 -3.968 10.702 1.262 2.079 C4 03B 13 03B O1 O1 O 0 1 N N N 7.790 10.473 -3.986 10.045 -2.606 -2.021 O1 03B 14 03B O2 O2 O 0 1 N N N -2.490 2.770 -11.557 -3.701 -0.988 -2.756 O2 03B 15 03B O3 O3 O 0 1 N N N 1.624 -1.803 -11.464 -3.968 -5.184 0.200 O3 03B 16 03B O4 O4 O 0 1 N N N 1.789 0.681 -11.694 -5.450 -5.003 2.204 O4 03B 17 03B O5 O5 O 0 1 N N N 6.350 8.937 -3.852 10.607 -0.862 -3.276 O5 03B 18 03B O6 O6 O -1 1 N N N -4.257 1.990 -10.521 -5.661 -0.281 -3.090 O6 03B 19 03B CL1 CL1 CL 0 0 N N N -2.067 13.303 -2.172 4.658 4.010 3.423 CL1 03B 20 03B C5 C5 C 0 1 Y N N -1.290 3.460 -7.344 -6.401 7.850 -1.116 C5 03B 21 03B C6 C6 C 0 1 Y N N -1.204 2.298 -6.601 -7.462 6.988 -1.322 C6 03B 22 03B C7 C7 C 0 1 Y N N -2.537 3.910 -7.750 -5.229 7.386 -0.545 C7 03B 23 03B C8 C8 C 0 1 Y N N 2.137 8.555 -1.530 6.050 0.350 -3.409 C8 03B 24 03B C9 C9 C 0 1 Y N N -0.089 12.190 -3.675 6.679 2.215 3.283 C9 03B 25 03B C10 C10 C 0 1 Y N N 0.592 13.546 -1.783 5.996 3.215 1.209 C10 03B 26 03B C11 C11 C 0 1 Y N N 3.139 1.810 -9.052 -1.452 -2.390 2.340 C11 03B 27 03B C12 C12 C 0 1 Y N N 2.093 0.480 -7.333 -1.535 -3.913 0.480 C12 03B 28 03B C13 C13 C 0 1 Y N N -2.355 1.610 -6.257 -7.358 5.661 -0.954 C13 03B 29 03B C14 C14 C 0 1 Y N N -3.710 3.227 -7.421 -5.116 6.060 -0.179 C14 03B 30 03B C15 C15 C 0 1 Y N N 2.870 9.683 -1.901 7.228 0.471 -2.699 C15 03B 31 03B C16 C16 C 0 1 Y N N 1.258 11.967 -3.974 7.632 1.471 2.619 C16 03B 32 03B C17 C17 C 0 1 Y N N 1.945 13.326 -2.118 6.942 2.474 0.532 C17 03B 33 03B C18 C18 C 0 1 Y N N 2.018 7.472 -2.411 4.957 -0.275 -2.839 C18 03B 34 03B C19 C19 C 0 1 Y N N 3.199 2.916 -8.182 -0.358 -1.763 1.777 C19 03B 35 03B C20 C20 C 0 1 Y N N 2.205 1.585 -6.454 -0.441 -3.286 -0.082 C20 03B 36 03B C21 C21 C 0 1 Y N N -1.967 -1.115 -8.852 -6.508 -1.031 0.996 C21 03B 37 03B C22 C22 C 0 1 Y N N -0.650 -1.225 -9.273 -5.998 -2.221 1.477 C22 03B 38 03B C23 C23 C 0 1 Y N N 3.395 8.655 -4.019 6.217 -0.675 -0.831 C23 03B 39 03B C24 C24 C 0 1 Y N N -0.978 0.695 -10.694 -4.740 -2.504 -0.543 C24 03B 40 03B C25 C25 C 0 1 N N N -6.260 -1.035 -8.586 -9.071 0.752 -0.391 C25 03B 41 03B C26 C26 C 0 1 N N N -7.009 -2.216 -7.962 -9.156 -0.704 0.069 C26 03B 42 03B C27 C27 C 0 1 N N N 1.745 4.093 -5.053 1.630 -2.203 -1.281 C27 03B 43 03B C28 C28 C 0 1 N N N 3.467 5.131 -6.543 2.398 -1.565 0.923 C28 03B 44 03B C29 C29 C 0 1 N N N 1.959 5.175 -3.994 2.792 -1.432 -1.910 C29 03B 45 03B C30 C30 C 0 1 N N N 3.641 6.279 -5.544 3.561 -0.793 0.295 C30 03B 46 03B C31 C31 C 0 1 N N N -4.470 -0.631 -6.717 -7.665 2.817 -0.359 C31 03B 47 03B C32 C32 C 0 1 N N N 6.583 10.170 -3.870 10.180 -1.402 -2.117 C32 03B 48 03B C33 C33 C 0 1 Y N N -0.400 13.003 -2.580 5.860 3.083 2.580 C33 03B 49 03B C34 C34 C 0 1 Y N N 2.581 0.595 -8.645 -2.044 -3.466 1.693 C34 03B 50 03B C35 C35 C 0 1 Y N N -3.597 2.038 -6.686 -6.185 5.193 -0.375 C35 03B 51 03B C36 C36 C 0 1 Y N N 5.732 12.456 -3.992 10.753 -0.137 0.019 C36 03B 52 03B C37 C37 C 0 1 Y N N 2.307 12.501 -3.212 7.770 1.596 1.235 C37 03B 53 03B C38 C38 C 0 1 Y N N 3.542 9.773 -3.141 7.319 -0.041 -1.404 C38 03B 54 03B C39 C39 C 0 1 Y N N 2.761 2.811 -6.863 0.151 -2.209 0.565 C39 03B 55 03B C40 C40 C 0 1 Y N N 2.664 7.491 -3.667 5.037 -0.788 -1.550 C40 03B 56 03B C41 C41 C 0 1 Y N N -2.813 -0.108 -9.361 -6.137 -0.576 -0.262 C41 03B 57 03B C42 C42 C 0 1 Y N N -0.134 -0.304 -10.198 -5.115 -2.957 0.708 C42 03B 58 03B C43 C43 C 0 1 Y N N -2.305 0.833 -10.294 -5.250 -1.318 -1.032 C43 03B 59 03B C44 C44 C 0 1 Y N N 5.573 11.120 -3.762 9.879 -0.535 -0.968 C44 03B 60 03B C45 C45 C 0 1 Y N N 4.218 10.940 -3.479 8.583 0.083 -0.643 C45 03B 61 03B C46 C46 C 0 1 Y N N 3.618 12.186 -3.497 8.789 0.803 0.517 C46 03B 62 03B C47 C47 C 0 1 N N R -4.767 -1.035 -8.173 -7.705 1.328 -0.012 C47 03B 63 03B HAA HAA H 0 1 N N N 7.495 13.569 -3.392 12.303 -1.442 0.688 HAA 03B 64 03B HAAA HAAA H 0 0 N N N 7.681 12.650 -4.924 12.603 -0.683 -0.894 HAAA 03B 65 03B HAAB HAAB H 0 0 N N N 6.715 14.165 -4.897 12.765 0.274 0.598 HAAB 03B 66 03B HAB HAB H 0 1 N N N -10.067 -1.735 -9.396 -10.311 -2.931 0.964 HAB 03B 67 03B HABA HABA H 0 0 N N N -8.495 -1.046 -9.925 -11.486 -3.093 -0.363 HABA 03B 68 03B HABB HABB H 0 0 N N N -8.756 -2.823 -9.965 -9.741 -3.185 -0.703 HABB 03B 69 03B HAC HAC H 0 1 N N N -10.255 -2.863 -7.321 -11.539 0.475 0.222 HAC 03B 70 03B HACA HACA H 0 0 N N N -8.929 -4.024 -7.661 -12.505 -1.019 0.161 HACA 03B 71 03B HACB HACB H 0 0 N N N -8.851 -2.973 -6.207 -11.390 -0.735 1.519 HACB 03B 72 03B HAD HAD H 0 1 N N N 5.257 15.064 -4.200 10.598 0.585 2.927 HAD 03B 73 03B HADA HADA H 0 0 N N N 3.600 14.708 -4.795 11.759 1.452 1.893 HADA 03B 74 03B HADB HADB H 0 0 N N N 3.887 14.973 -3.042 10.197 2.203 2.301 HADB 03B 75 03B HOAI HOAI H 0 0 N N N 7.167 8.459 -3.933 10.792 -1.472 -4.002 HOAI 03B 76 03B HAL HAL H 0 1 N N N -0.398 4.010 -7.605 -6.485 8.887 -1.405 HAL 03B 77 03B HAM HAM H 0 1 N N N -0.239 1.927 -6.289 -8.374 7.353 -1.772 HAM 03B 78 03B HAN HAN H 0 1 N N N -2.603 4.814 -8.337 -4.403 8.062 -0.385 HAN 03B 79 03B HAQ HAQ H 0 1 N N N 0.334 14.132 -0.914 5.355 3.894 0.666 HAQ 03B 80 03B HAR HAR H 0 1 N N N 3.532 1.903 -10.054 -1.845 -2.045 3.285 HAR 03B 81 03B HAS HAS H 0 1 N N N 1.638 -0.440 -6.998 -1.996 -4.750 -0.023 HAS 03B 82 03B HAT HAT H 0 1 N N N -2.281 0.724 -5.643 -8.188 4.989 -1.115 HAT 03B 83 03B HAU HAU H 0 1 N N N -4.676 3.604 -7.724 -4.201 5.698 0.266 HAU 03B 84 03B HAV HAV H 0 1 N N N 2.926 10.517 -1.216 8.080 0.962 -3.146 HAV 03B 85 03B HAW HAW H 0 1 N N N 1.502 11.356 -4.830 8.270 0.794 3.168 HAW 03B 86 03B HAY HAY H 0 1 N N N 1.426 6.614 -2.127 4.037 -0.364 -3.398 HAY 03B 87 03B HAZ HAZ H 0 1 N N N 3.589 3.857 -8.541 0.103 -0.925 2.280 HAZ 03B 88 03B HBA HBA H 0 1 N N N 1.853 1.483 -5.438 -0.046 -3.633 -1.026 HBA 03B 89 03B HBB HBB H 0 1 N N N -2.351 -1.812 -8.122 -7.198 -0.456 1.597 HBB 03B 90 03B HBC HBC H 0 1 N N N -0.023 -2.017 -8.890 -6.290 -2.578 2.454 HBC 03B 91 03B HBE HBE H 0 1 N N N -0.583 1.391 -11.420 -4.046 -3.079 -1.139 HBE 03B 92 03B HBF HBF H 0 1 N N N -6.724 -0.098 -8.243 -9.197 0.800 -1.472 HBF 03B 93 03B HBFA HBFA H 0 0 N N N -6.326 -1.110 -9.681 -9.857 1.333 0.093 HBFA 03B 94 03B HBG HBG H 0 1 N N N -6.714 -2.313 -6.907 -9.030 -0.752 1.151 HBG 03B 95 03B HBGA HBGA H 0 0 N N N -6.751 -3.136 -8.507 -8.371 -1.285 -0.414 HBGA 03B 96 03B HBH HBH H 0 1 N N N 0.822 4.351 -5.592 1.932 -3.235 -1.103 HBH 03B 97 03B HBHA HBHA H 0 0 N N N 1.654 3.135 -4.519 0.774 -2.186 -1.957 HBHA 03B 98 03B HBI HBI H 0 1 N N N 4.474 4.830 -6.866 2.103 -1.082 1.855 HBI 03B 99 03B HBIA HBIA H 0 0 N N N 2.869 5.520 -7.380 2.709 -2.589 1.127 HBIA 03B 100 03B HBJ HBJ H 0 1 N N N 2.586 4.745 -3.199 2.481 -0.407 -2.113 HBJ 03B 101 03B HBJA HBJA H 0 0 N N N 0.971 5.465 -3.608 3.087 -1.914 -2.842 HBJA 03B 102 03B HBK HBK H 0 1 N N N 4.613 6.134 -5.050 4.416 -0.810 0.970 HBK 03B 103 03B HBKA HBKA H 0 0 N N N 3.613 7.216 -6.119 3.258 0.239 0.116 HBKA 03B 104 03B HBL HBL H 0 1 N N N -3.383 -0.688 -6.559 -8.445 3.340 0.193 HBL 03B 105 03B HBLA HBLA H 0 0 N N N -4.996 -1.331 -6.052 -7.828 2.945 -1.429 HBLA 03B 106 03B HCE HCE H 0 1 N N N -4.417 -2.073 -8.277 -7.541 1.199 1.058 HCE 03B 107 03B H62 H62 H 0 1 N N N 2.312 -1.269 -8.967 -3.153 -4.323 3.207 H62 03B 108 03B H46 H46 H 0 1 N N N -4.588 -0.092 -9.903 -6.321 0.993 -1.587 H46 03B 109 03B HAO HAO H 0 1 N N N 1.660 8.517 -0.562 5.982 0.747 -4.411 HAO 03B 110 03B HAP HAP H 0 1 N N N -0.870 11.746 -4.274 6.567 2.116 4.353 HAP 03B 111 03B HAX HAX H 0 1 N N N 2.719 13.795 -1.529 7.041 2.571 -0.539 HAX 03B 112 03B HBD HBD H 0 1 N N N 3.860 8.698 -4.993 6.283 -1.077 0.169 HBD 03B 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 03B N1 C26 SING N N 1 03B N1 C3 SING N N 2 03B N2 C27 SING N N 3 03B N3 C29 SING N N 4 03B N3 C40 SING N N 5 03B N4 C46 SING Y N 6 03B N5 O6 SING N N 7 03B N5 C43 SING N N 8 03B S1 C42 SING N N 9 03B S1 N7 SING N N 10 03B N6 C47 SING N N 11 03B N6 H46 SING N N 12 03B N7 C34 SING N N 13 03B N7 H62 SING N N 14 03B C1 C36 SING N N 15 03B C1 HAA SING N N 16 03B C1 HAAA SING N N 17 03B C1 HAAB SING N N 18 03B C2 N1 SING N N 19 03B C2 HAB SING N N 20 03B C2 HABA SING N N 21 03B C2 HABB SING N N 22 03B C3 HAC SING N N 23 03B C3 HACA SING N N 24 03B C3 HACB SING N N 25 03B C4 N4 SING N N 26 03B C4 HAD SING N N 27 03B C4 HADA SING N N 28 03B C4 HADB SING N N 29 03B O1 C32 DOUB N N 30 03B O2 N5 DOUB N N 31 03B O3 S1 DOUB N N 32 03B O4 S1 DOUB N N 33 03B O5 HOAI SING N N 34 03B C5 C6 DOUB Y N 35 03B C5 HAL SING N N 36 03B C6 C13 SING Y N 37 03B C6 HAM SING N N 38 03B C7 C5 SING Y N 39 03B C7 C14 DOUB Y N 40 03B C7 HAN SING N N 41 03B C8 HAO SING N N 42 03B C9 C33 SING Y N 43 03B C9 HAP SING N N 44 03B C10 HAQ SING N N 45 03B C11 C34 DOUB Y N 46 03B C11 C19 SING Y N 47 03B C11 HAR SING N N 48 03B C12 C20 DOUB Y N 49 03B C12 HAS SING N N 50 03B C13 HAT SING N N 51 03B C14 C35 SING Y N 52 03B C14 HAU SING N N 53 03B C15 C8 SING Y N 54 03B C15 HAV SING N N 55 03B C16 C9 DOUB Y N 56 03B C16 C37 SING Y N 57 03B C16 HAW SING N N 58 03B C17 C10 SING Y N 59 03B C17 HAX SING N N 60 03B C18 C8 DOUB Y N 61 03B C18 HAY SING N N 62 03B C19 C39 DOUB Y N 63 03B C19 HAZ SING N N 64 03B C20 HBA SING N N 65 03B C21 HBB SING N N 66 03B C22 C21 SING Y N 67 03B C22 HBC SING N N 68 03B C23 C40 DOUB Y N 69 03B C23 C38 SING Y N 70 03B C23 HBD SING N N 71 03B C24 C43 DOUB Y N 72 03B C24 C42 SING Y N 73 03B C24 HBE SING N N 74 03B C25 C47 SING N N 75 03B C25 C26 SING N N 76 03B C25 HBF SING N N 77 03B C25 HBFA SING N N 78 03B C26 HBG SING N N 79 03B C26 HBGA SING N N 80 03B C27 C29 SING N N 81 03B C27 HBH SING N N 82 03B C27 HBHA SING N N 83 03B C28 N2 SING N N 84 03B C28 C30 SING N N 85 03B C28 HBI SING N N 86 03B C28 HBIA SING N N 87 03B C29 HBJ SING N N 88 03B C29 HBJA SING N N 89 03B C30 N3 SING N N 90 03B C30 HBK SING N N 91 03B C30 HBKA SING N N 92 03B C31 S2 SING N N 93 03B C31 HBL SING N N 94 03B C31 HBLA SING N N 95 03B C32 O5 SING N N 96 03B C32 C44 SING N N 97 03B C33 CL1 SING N N 98 03B C33 C10 DOUB Y N 99 03B C34 C12 SING Y N 100 03B C35 S2 SING N N 101 03B C35 C13 DOUB Y N 102 03B C36 N4 SING Y N 103 03B C36 C44 DOUB Y N 104 03B C37 C17 DOUB Y N 105 03B C38 C15 DOUB Y N 106 03B C39 N2 SING N N 107 03B C39 C20 SING Y N 108 03B C40 C18 SING Y N 109 03B C41 N6 SING N N 110 03B C41 C21 DOUB Y N 111 03B C42 C22 DOUB Y N 112 03B C43 C41 SING Y N 113 03B C44 C45 SING Y N 114 03B C45 C38 SING N N 115 03B C46 C37 SING N N 116 03B C46 C45 DOUB Y N 117 03B C47 C31 SING N N 118 03B C47 HCE SING N N 119 # 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 03B SMILES ACDLabs 12.01 "[O-][N+](=O)c2cc(ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)Nc3ccc(cc3)N7CCN(c6cccc(c5c(c4ccc(Cl)cc4)n(c(c5C(=O)O)C)C)c6)CC7" 03B InChI InChI 1.03 ;InChI=1S/C47H50ClN7O6S2/c1-32-44(47(56)57)45(46(52(32)4)33-13-15-35(48)16-14-33)34-9-8-10-39(29-34)54-27-25-53(26-28-54)38-19-17-36(18-20-38)50-63(60,61)41-21-22-42(43(30-41)55(58)59)49-37(23-24-51(2)3)31-62-40-11-6-5-7-12-40/h5-22,29-30,37,49-50H,23-28,31H2,1-4H3,(H,56,57)/t37-/m1/s1 ; 03B InChIKey InChI 1.03 IUXZRSUDCUOHPK-DIPNUNPCSA-N 03B SMILES_CANONICAL CACTVS 3.370 "CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)Nc3ccc(cc3)N4CCN(CC4)c5cccc(c5)c6c(n(C)c(C)c6C(O)=O)c7ccc(Cl)cc7" 03B SMILES CACTVS 3.370 "CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)Nc3ccc(cc3)N4CCN(CC4)c5cccc(c5)c6c(n(C)c(C)c6C(O)=O)c7ccc(Cl)cc7" 03B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1c(c(c(n1C)c2ccc(cc2)Cl)c3cccc(c3)N4CCN(CC4)c5ccc(cc5)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])N[C@H](CCN(C)C)CSc7ccccc7)C(=O)O" 03B SMILES "OpenEye OEToolkits" 1.7.2 "Cc1c(c(c(n1C)c2ccc(cc2)Cl)c3cccc(c3)N4CCN(CC4)c5ccc(cc5)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])NC(CCN(C)C)CSc7ccccc7)C(=O)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 03B "SYSTEMATIC NAME" ACDLabs 12.01 "5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimethyl-1H-pyrrole-3-carboxylic acid" 03B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanyl-butan-2-yl]amino]-3-nitro-phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-pyrrole-3-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 03B "Create component" 2011-07-07 RCSB 03B "Modify formula" 2011-07-07 RCSB 03B "Other modification" 2011-07-07 RCSB #