data_43B
# 
_chem_comp.id                                    43B 
_chem_comp.name                                  3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H30 N4 O5 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        694.842 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     43B 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1YSN 
_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 
43B C8  C8  C 0  1 N N N 31.655 19.455 4.547  -9.409  2.685  0.104  C8  43B 1  
43B C9  C9  C 0  1 N N N 31.728 17.980 4.977  -9.559  1.187  0.377  C9  43B 2  
43B C10 C10 C 0  1 Y N N 31.134 17.734 6.339  -8.519  0.428  -0.405 C10 43B 3  
43B S11 S11 S 0  1 Y N N 30.208 18.978 7.251  -8.641  -0.220 -2.011 S11 43B 4  
43B C12 C12 C 0  1 Y N N 30.008 17.836 8.494  -7.011  -0.920 -2.107 C12 43B 5  
43B C13 C13 C 0  1 Y N N 30.630 16.616 8.169  -6.473  -0.589 -0.842 C13 43B 6  
43B N14 N14 N 0  1 Y N N 31.260 16.606 6.926  -7.312  0.099  -0.039 N14 43B 7  
43B C15 C15 C 0  1 Y N N 30.557 15.552 9.100  -5.154  -1.017 -0.587 C15 43B 8  
43B C16 C16 C 0  1 Y N N 29.872 15.715 10.338 -4.448  -1.715 -1.551 C16 43B 9  
43B C17 C17 C 0  1 Y N N 29.271 16.981 10.590 -5.021  -2.020 -2.790 C17 43B 10 
43B C18 C18 C 0  1 Y N N 29.328 18.039 9.693  -6.303  -1.618 -3.056 C18 43B 11 
43B C19 C19 C 0  1 Y N N 29.782 14.680 11.286 -3.060  -2.151 -1.264 C19 43B 12 
43B C20 C20 C 0  1 Y N N 30.568 13.506 11.207 -2.085  -2.074 -2.259 C20 43B 13 
43B C21 C21 C 0  1 Y N N 30.469 12.502 12.166 -0.797  -2.479 -1.993 C21 43B 14 
43B C22 C22 C 0  1 Y N N 29.578 12.625 13.246 -0.466  -2.967 -0.726 C22 43B 15 
43B C23 C23 C 0  1 Y N N 28.797 13.779 13.331 -1.444  -3.050 0.267  C23 43B 16 
43B C24 C24 C 0  1 Y N N 28.894 14.779 12.378 -2.731  -2.638 0.001  C24 43B 17 
43B C25 C25 C 0  1 N N N 29.393 11.587 14.347 0.917   -3.402 -0.440 C25 43B 18 
43B N26 N26 N 0  1 N N N 30.093 10.452 14.353 1.235   -3.873 0.782  N26 43B 19 
43B S27 S27 S 0  1 N N N 29.932 9.255  15.553 2.785   -4.360 1.103  S27 43B 20 
43B C28 C28 C 0  1 Y N N 28.339 9.236  16.307 3.818   -2.936 0.994  C28 43B 21 
43B O29 O29 O 0  1 N N N 28.600 11.750 15.268 1.767   -3.334 -1.307 O29 43B 22 
43B O30 O30 O 0  1 N N N 30.200 7.928  14.733 3.161   -5.194 0.015  O30 43B 23 
43B O31 O31 O 0  1 N N N 31.103 9.469  16.607 2.795   -4.739 2.472  O31 43B 24 
43B C32 C32 C 0  1 Y N N 27.357 8.389  15.810 4.049   -2.163 2.117  C32 43B 25 
43B C33 C33 C 0  1 Y N N 26.069 8.379  16.376 4.858   -1.047 2.035  C33 43B 26 
43B C34 C34 C 0  1 Y N N 25.797 9.252  17.471 5.436   -0.698 0.821  C34 43B 27 
43B C35 C35 C 0  1 Y N N 26.816 10.088 17.951 5.207   -1.480 -0.304 C35 43B 28 
43B C36 C36 C 0  1 Y N N 28.080 10.079 17.377 4.397   -2.595 -0.215 C36 43B 29 
43B N37 N37 N 1  1 N N N 25.067 7.420  15.751 5.104   -0.220 3.238  N37 43B 30 
43B O38 O38 O -1 1 N N N 25.366 6.698  14.810 4.206   -0.027 4.037  O38 43B 31 
43B O39 O39 O 0  1 N N N 23.921 7.331  16.163 6.202   0.271  3.425  O39 43B 32 
43B N40 N40 N 0  1 N N N 24.474 9.284  18.100 6.255   0.430  0.735  N40 43B 33 
43B C41 C41 C 0  1 N N N 23.976 10.089 19.224 6.977   0.718  -0.507 C41 43B 34 
43B C42 C42 C 0  1 N N N 23.284 11.348 18.714 7.794   2.000  -0.337 C42 43B 35 
43B S43 S43 S 0  1 N N N 24.423 12.447 17.814 8.687   2.356  -1.875 S43 43B 36 
43B C44 C44 C 0  1 Y N N 24.628 11.973 16.137 9.520   3.838  -1.409 C44 43B 37 
43B C45 C45 C 0  1 Y N N 25.565 12.595 15.310 10.350  4.485  -2.316 C45 43B 38 
43B C46 C46 C 0  1 Y N N 25.691 12.181 13.988 11.001  5.646  -1.947 C46 43B 39 
43B C47 C47 C 0  1 Y N N 24.887 11.156 13.492 10.828  6.164  -0.677 C47 43B 40 
43B C48 C48 C 0  1 Y N N 23.952 10.539 14.329 10.003  5.522  0.229  C48 43B 41 
43B C49 C49 C 0  1 Y N N 23.820 10.946 15.657 9.344   4.365  -0.135 C49 43B 42 
43B C1  C1  C 0  1 Y N N 30.366 20.038 0.458  -12.356 4.839  2.322  C1  43B 43 
43B C2  C2  C 0  1 Y N N 31.717 19.858 0.739  -11.120 4.582  2.884  C2  43B 44 
43B C3  C3  C 0  1 Y N N 32.135 19.670 2.055  -10.166 3.885  2.166  C3  43B 45 
43B C4  C4  C 0  1 Y N N 31.202 19.661 3.098  -10.449 3.445  0.887  C4  43B 46 
43B C5  C5  C 0  1 Y N N 29.847 19.843 2.805  -11.683 3.707  0.323  C5  43B 47 
43B C6  C6  C 0  1 Y N N 29.431 20.031 1.489  -12.639 4.400  1.043  C6  43B 48 
43B HD1 HD1 H 0  1 N N N 32.675 19.894 4.656  -8.414  3.012  0.408  HD1 43B 49 
43B HD2 HD2 H 0  1 N N N 31.013 20.031 5.242  -9.544  2.876  -0.960 HD2 43B 50 
43B HE1 HE1 H 0  1 N N N 31.151 17.372 4.243  -10.553 0.860  0.073  HE1 43B 51 
43B HE2 HE2 H 0  1 N N N 32.769 17.606 4.949  -9.423  0.997  1.442  HE2 43B 52 
43B HF  HF  H 0  1 N N N 31.038 14.624 8.832  -4.691  -0.798 0.364  HF  43B 53 
43B HG  HG  H 0  1 N N N 28.738 17.165 11.508 -4.458  -2.569 -3.530 HG  43B 54 
43B HH  HH  H 0  1 N N N 28.861 18.986 9.913  -6.756  -1.848 -4.010 HH  43B 55 
43B HI1 HI1 H 0  1 N N N 31.272 13.352 10.401 -2.341  -1.697 -3.238 HI1 43B 56 
43B HJ1 HJ1 H 0  1 N N N 31.094 11.627 12.059 -0.042  -2.419 -2.763 HJ1 43B 57 
43B HJ2 HJ2 H 0  1 N N N 28.099 13.913 14.146 -1.190  -3.427 1.247  HJ2 43B 58 
43B HI2 HI2 H 0  1 N N N 28.258 15.646 12.509 -3.486  -2.697 0.771  HI2 43B 59 
43B H26 H26 H 0  1 N N N 30.757 10.305 13.593 0.557   -3.926 1.473  H26 43B 60 
43B HK  HK  H 0  1 N N N 27.608 7.744  14.977 3.595   -2.433 3.059  HK  43B 61 
43B HL  HL  H 0  1 N N N 26.644 10.765 18.777 5.659   -1.215 -1.248 HL  43B 62 
43B HM  HM  H 0  1 N N N 28.852 10.732 17.759 4.215   -3.200 -1.091 HM  43B 63 
43B H40 H40 H 0  1 N N N 23.833 8.622  17.645 6.347   1.022  1.497  H40 43B 64 
43B HN1 HN1 H 0  1 N N N 24.821 10.397 19.888 7.645   -0.111 -0.740 HN1 43B 65 
43B HN2 HN2 H 0  1 N N N 23.293 9.488  19.854 6.262   0.848  -1.320 HN2 43B 66 
43B HO1 HO1 H 0  1 N N N 22.942 11.923 19.602 7.126   2.829  -0.104 HO1 43B 67 
43B HO2 HO2 H 0  1 N N N 22.374 11.120 18.134 8.509   1.869  0.476  HO2 43B 68 
43B HP1 HP1 H 0  1 N N N 26.193 13.388 15.669 10.486  4.081  -3.308 HP1 43B 69 
43B HQ1 HQ1 H 0  1 N N N 26.415 12.660 13.342 11.646  6.150  -2.652 HQ1 43B 70 
43B HR  HR  H 0  1 N N N 24.991 10.840 12.465 11.338  7.072  -0.391 HR  43B 71 
43B HQ2 HQ2 H 0  1 N N N 23.333 9.744  13.945 9.870   5.929  1.221  HQ2 43B 72 
43B HP2 HP2 H 0  1 N N N 23.098 10.472 16.306 8.700   3.864  0.573  HP2 43B 73 
43B HA  HA  H 0  1 N N N 30.042 20.184 -0.563 -13.102 5.383  2.883  HA  43B 74 
43B HB1 HB1 H 0  1 N N N 32.441 19.864 -0.063 -10.899 4.926  3.884  HB1 43B 75 
43B HC1 HC1 H 0  1 N N N 33.190 19.529 2.258  -9.200  3.685  2.605  HC1 43B 76 
43B HC2 HC2 H 0  1 N N N 29.111 19.838 3.596  -11.904 3.363  -0.677 HC2 43B 77 
43B HB2 HB2 H 0  1 N N N 28.384 20.169 1.270  -13.605 4.600  0.604  HB2 43B 78 
# 
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 
43B C8  C9  SING N N 1  
43B C8  C4  SING N N 2  
43B C8  HD1 SING N N 3  
43B C8  HD2 SING N N 4  
43B C9  C10 SING N N 5  
43B C9  HE1 SING N N 6  
43B C9  HE2 SING N N 7  
43B C10 S11 SING Y N 8  
43B C10 N14 DOUB Y N 9  
43B S11 C12 SING Y N 10 
43B C12 C13 DOUB Y N 11 
43B C12 C18 SING Y N 12 
43B C13 N14 SING Y N 13 
43B C13 C15 SING Y N 14 
43B C15 C16 DOUB Y N 15 
43B C15 HF  SING N N 16 
43B C16 C17 SING Y N 17 
43B C16 C19 SING N N 18 
43B C17 C18 DOUB Y N 19 
43B C17 HG  SING N N 20 
43B C18 HH  SING N N 21 
43B C19 C20 DOUB Y N 22 
43B C19 C24 SING Y N 23 
43B C20 C21 SING Y N 24 
43B C20 HI1 SING N N 25 
43B C21 C22 DOUB Y N 26 
43B C21 HJ1 SING N N 27 
43B C22 C23 SING Y N 28 
43B C22 C25 SING N N 29 
43B C23 C24 DOUB Y N 30 
43B C23 HJ2 SING N N 31 
43B C24 HI2 SING N N 32 
43B C25 N26 SING N N 33 
43B C25 O29 DOUB N N 34 
43B N26 S27 SING N N 35 
43B N26 H26 SING N N 36 
43B S27 C28 SING N N 37 
43B S27 O30 DOUB N N 38 
43B S27 O31 DOUB N N 39 
43B C28 C32 DOUB Y N 40 
43B C28 C36 SING Y N 41 
43B C32 C33 SING Y N 42 
43B C32 HK  SING N N 43 
43B C33 C34 DOUB Y N 44 
43B C33 N37 SING N N 45 
43B C34 C35 SING Y N 46 
43B C34 N40 SING N N 47 
43B C35 C36 DOUB Y N 48 
43B C35 HL  SING N N 49 
43B C36 HM  SING N N 50 
43B N37 O38 SING N N 51 
43B N37 O39 DOUB N N 52 
43B N40 C41 SING N N 53 
43B N40 H40 SING N N 54 
43B C41 C42 SING N N 55 
43B C41 HN1 SING N N 56 
43B C41 HN2 SING N N 57 
43B C42 S43 SING N N 58 
43B C42 HO1 SING N N 59 
43B C42 HO2 SING N N 60 
43B S43 C44 SING N N 61 
43B C44 C45 DOUB Y N 62 
43B C44 C49 SING Y N 63 
43B C45 C46 SING Y N 64 
43B C45 HP1 SING N N 65 
43B C46 C47 DOUB Y N 66 
43B C46 HQ1 SING N N 67 
43B C47 C48 SING Y N 68 
43B C47 HR  SING N N 69 
43B C48 C49 DOUB Y N 70 
43B C48 HQ2 SING N N 71 
43B C49 HP2 SING N N 72 
43B C1  C2  DOUB Y N 73 
43B C1  C6  SING Y N 74 
43B C1  HA  SING N N 75 
43B C2  C3  SING Y N 76 
43B C2  HB1 SING N N 77 
43B C3  C4  DOUB Y N 78 
43B C3  HC1 SING N N 79 
43B C4  C5  SING Y N 80 
43B C5  C6  DOUB Y N 81 
43B C5  HC2 SING N N 82 
43B C6  HB2 SING N N 83 
# 
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 
43B SMILES           ACDLabs              10.04 [O-][N+](=O)c2cc(ccc2NCCSc1ccccc1)S(=O)(=O)NC(=O)c6ccc(c3cc4nc(sc4cc3)CCc5ccccc5)cc6 
43B InChI            InChI                1.02b 
InChI=1/C36H30N4O5S3/c41-36(39-48(44,45)30-17-18-31(33(24-30)40(42)43)37-21-22-46-29-9-5-2-6-10-29)27-14-12-26(13-15-27)28-16-19-34-32(23-28)38-35(47-34)20-11-25-7-3-1-4-8-25/h1-10,12-19,23-24,37H,11,20-22H2,(H,39,41)/f/h39H 
43B InChIKey         InChI                1.02b KYLSTDPZEIQYFX-TVVGNCBLCG 
43B SMILES_CANONICAL CACTVS               3.341 [O-][N+](=O)c1cc(ccc1NCCSc2ccccc2)[S](=O)(=O)NC(=O)c3ccc(cc3)c4ccc5sc(CCc6ccccc6)nc5c4 
43B SMILES           CACTVS               3.341 [O-][N+](=O)c1cc(ccc1NCCSc2ccccc2)[S](=O)(=O)NC(=O)c3ccc(cc3)c4ccc5sc(CCc6ccccc6)nc5c4 
43B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCc2nc3cc(ccc3s2)c4ccc(cc4)C(=O)NS(=O)(=O)c5ccc(c(c5)[N+](=O)[O-])NCCSc6ccccc6 
43B SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCc2nc3cc(ccc3s2)c4ccc(cc4)C(=O)NS(=O)(=O)c5ccc(c(c5)[N+](=O)[O-])NCCSc6ccccc6 
# 
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 
43B "SYSTEMATIC NAME" ACDLabs              10.04 N-[(3-nitro-4-{[2-(phenylsulfanyl)ethyl]amino}phenyl)sulfonyl]-4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]benzamide 
43B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(2-phenethyl-1,3-benzothiazol-5-yl)benzamide             
# 
