data_T19
# 
_chem_comp.id                                    T19 
_chem_comp.name                                  PHENYLMETHYLENECARBOXY-(METHYLENEAMINO-FORMYL-DIPHENYLMETHYL)METHY-PRO-BOROVAL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H34 B N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        567.440 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T19 
_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        1AIX 
_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 
T19 C1   C1   C 0 1 N N N 12.397 -10.086 19.785 3.437  1.977  2.289  C1   T19 1  
T19 C2   C2   C 0 1 N N N 13.506 -10.142 21.949 1.446  2.418  0.845  C2   T19 2  
T19 C3   C3   C 0 1 N N N 13.754 -10.319 20.433 2.482  1.371  1.258  C3   T19 3  
T19 C4   C4   C 0 1 N N R 14.476 -11.646 20.131 3.276  0.926  0.028  C4   T19 4  
T19 B    B    B 0 1 N N N 14.449 -12.022 18.620 4.339  -0.148 0.452  B    T19 5  
T19 O1A  O1A  O 0 1 N N N 14.196 -13.372 18.497 3.918  -1.366 1.049  O1A  T19 6  
T19 O1B  O1B  O 0 1 N N N 15.624 -11.738 17.993 5.721  0.097  0.240  O1B  T19 7  
T19 N5   N5   N 0 1 N N N 15.893 -11.465 20.582 2.362  0.346  -0.958 N5   T19 8  
T19 O6   O6   O 0 1 N N N 16.142 -13.728 20.100 3.596  1.096  -2.647 O6   T19 9  
T19 C6   C6   C 0 1 N N N 16.815 -12.336 20.454 2.645  0.435  -2.273 C6   T19 10 
T19 C7   C7   C 0 1 Y N N 18.198 -12.385 21.001 1.808  -0.264 -3.252 C7   T19 11 
T19 C7A  C7A  C 0 1 Y N N 19.310 -12.340 19.769 1.899  -0.159 -4.612 C7A  T19 12 
T19 C7B  C7B  C 0 1 Y N N 20.377 -13.629 20.118 0.916  -0.993 -5.163 C7B  T19 13 
T19 C7C  C7C  C 0 1 Y N N 19.748 -14.728 21.141 0.251  -1.583 -4.145 C7C  T19 14 
T19 N8   N8   N 0 1 Y N N 18.577 -13.803 21.669 0.788  -1.153 -2.967 N8   T19 15 
T19 C9   C9   C 0 1 N N N 17.721 -14.239 22.596 0.387  -1.524 -1.735 C9   T19 16 
T19 O9   O9   O 0 1 N N N 16.586 -13.475 23.002 0.751  -2.580 -1.274 O9   T19 17 
T19 C10  C10  C 0 1 N N R 17.840 -15.529 23.413 -0.515 -0.622 -0.933 C10  T19 18 
T19 C11  C11  C 0 1 N N N 18.326 -15.311 24.887 -1.954 -0.769 -1.429 C11  T19 19 
T19 C21  C21  C 0 1 Y N N 19.771 -14.756 24.943 -2.871 0.053  -0.562 C21  T19 20 
T19 C22  C22  C 0 1 Y N N 20.036 -13.642 25.768 -3.780 -0.571 0.271  C22  T19 21 
T19 C23  C23  C 0 1 Y N N 21.362 -13.080 25.784 -4.621 0.184  1.066  C23  T19 22 
T19 C24  C24  C 0 1 Y N N 22.409 -13.641 24.965 -4.553 1.564  1.028  C24  T19 23 
T19 C25  C25  C 0 1 Y N N 22.149 -14.785 24.139 -3.644 2.189  0.195  C25  T19 24 
T19 C26  C26  C 0 1 Y N N 20.820 -15.362 24.109 -2.800 1.433  -0.596 C26  T19 25 
T19 C31  C31  C 0 1 Y N N 18.270 -16.574 25.760 -2.045 -0.289 -2.855 C31  T19 26 
T19 C32  C32  C 0 1 Y N N 18.615 -17.910 25.312 -1.397 0.871  -3.236 C32  T19 27 
T19 C33  C33  C 0 1 Y N N 18.467 -19.083 26.190 -1.481 1.311  -4.543 C33  T19 28 
T19 C34  C34  C 0 1 Y N N 17.931 -18.909 27.534 -2.212 0.592  -5.470 C34  T19 29 
T19 C35  C35  C 0 1 Y N N 17.618 -17.580 27.972 -2.859 -0.568 -5.089 C35  T19 30 
T19 C36  C36  C 0 1 Y N N 17.773 -16.430 27.086 -2.772 -1.011 -3.783 C36  T19 31 
T19 N12  N12  N 0 1 N N N 16.558 -16.177 23.544 -0.446 -0.996 0.481  N12  T19 32 
T19 O13  O13  O 0 1 N N N 17.101 -18.009 22.311 -0.855 1.089  1.121  O13  T19 33 
T19 C13  C13  C 0 1 N N N 16.237 -17.555 23.091 -0.631 -0.062 1.435  C13  T19 34 
T19 O14  O14  O 0 1 N N N 14.904 -17.708 23.254 -0.568 -0.405 2.735  O14  T19 35 
T19 C15  C15  C 0 1 N N N 14.589 -18.963 22.723 -0.768 0.600  3.762  C15  T19 36 
T19 C41  C41  C 0 1 Y N N 14.840 -20.024 23.798 -0.647 -0.038 5.122  C41  T19 37 
T19 C42  C42  C 0 1 Y N N 13.777 -20.595 24.498 0.583  -0.101 5.749  C42  T19 38 
T19 C43  C43  C 0 1 Y N N 14.051 -21.617 25.418 0.694  -0.687 6.996  C43  T19 39 
T19 C44  C44  C 0 1 Y N N 15.365 -22.055 25.632 -0.425 -1.209 7.616  C44  T19 40 
T19 C45  C45  C 0 1 Y N N 16.420 -21.471 24.924 -1.655 -1.145 6.990  C45  T19 41 
T19 C46  C46  C 0 1 Y N N 16.157 -20.450 24.008 -1.767 -0.555 5.744  C46  T19 42 
T19 H11A 1H1  H 0 0 N N N 12.575 -10.213 18.691 3.944  2.838  1.853  H11A T19 43 
T19 H12  2H1  H 0 1 N N N 11.585 -10.734 20.189 2.871  2.294  3.165  H12  T19 44 
T19 H13  3H1  H 0 1 N N N 11.927 -9.111  20.055 4.175  1.231  2.584  H13  T19 45 
T19 H21  1H2  H 0 1 N N N 14.500 -10.312 22.423 1.954  3.279  0.409  H21  T19 46 
T19 H22A 2H2  H 0 0 N N N 13.036 -9.167  22.219 0.766  1.987  0.110  H22A T19 47 
T19 H23A 3H2  H 0 0 N N N 12.694 -10.790 22.353 0.881  2.736  1.721  H23A T19 48 
T19 H3   H3   H 0 1 N N N 14.471 -9.588  19.992 1.975  0.511  1.694  H3   T19 49 
T19 H4   H4   H 0 1 N N N 13.959 -12.478 20.662 3.783  1.786  -0.407 H4   T19 50 
T19 HOA  HOA  H 0 1 N N N 14.179 -13.601 17.575 4.718  -1.879 1.230  HOA  T19 51 
T19 HOB  HOB  H 0 1 N N N 15.607 -11.967 17.071 5.790  0.970  -0.170 HOB  T19 52 
T19 HN5  HN5  H 0 1 N N N 16.281 -10.638 21.036 1.553  -0.102 -0.665 HN5  T19 53 
T19 H7A  H7A  H 0 1 N N N 19.334 -11.628 18.926 2.599  0.452  -5.161 H7A  T19 54 
T19 H7B  H7B  H 0 1 N N N 21.396 -13.743 19.712 0.723  -1.137 -6.216 H7B  T19 55 
T19 H7C  H7C  H 0 1 N N N 20.025 -15.764 21.394 -0.565 -2.282 -4.247 H7C  T19 56 
T19 H10  H10  H 0 1 N N N 18.586 -16.134 22.847 -0.193 0.411  -1.051 H10  T19 57 
T19 H11  H11  H 0 1 N N N 17.604 -14.568 25.300 -2.251 -1.817 -1.380 H11  T19 58 
T19 H22  H22  H 0 1 N N N 19.225 -13.220 26.386 -3.833 -1.649 0.300  H22  T19 59 
T19 H23  H23  H 0 1 N N N 21.577 -12.211 26.429 -5.331 -0.303 1.717  H23  T19 60 
T19 H24  H24  H 0 1 N N N 23.416 -13.191 24.970 -5.211 2.154  1.649  H24  T19 61 
T19 H25  H25  H 0 1 N N N 22.963 -15.216 23.532 -3.591 3.267  0.165  H25  T19 62 
T19 H26  H26  H 0 1 N N N 20.612 -16.236 23.470 -2.090 1.922  -1.247 H26  T19 63 
T19 H32  H32  H 0 1 N N N 18.996 -18.036 24.284 -0.826 1.433  -2.512 H32  T19 64 
T19 H33  H33  H 0 1 N N N 18.756 -20.088 25.842 -0.975 2.218  -4.841 H33  T19 65 
T19 H34  H34  H 0 1 N N N 17.765 -19.767 28.207 -2.278 0.936  -6.491 H34  T19 66 
T19 H35  H35  H 0 1 N N N 17.253 -17.440 29.003 -3.431 -1.130 -5.813 H35  T19 67 
T19 H36  H36  H 0 1 N N N 17.505 -15.417 27.430 -3.278 -1.918 -3.485 H36  T19 68 
T19 HN2  HN2  H 0 1 N N N 15.826 -15.621 23.988 -0.266 -1.916 0.732  HN2  T19 69 
T19 H151 1H15 H 0 0 N N N 13.552 -19.006 22.313 -0.013 1.380  3.659  H151 T19 70 
T19 H152 2H15 H 0 0 N N N 15.137 -19.176 21.775 -1.760 1.038  3.654  H152 T19 71 
T19 H42  H42  H 0 1 N N N 12.744 -20.246 24.328 1.458  0.306  5.264  H42  T19 72 
T19 H43  H43  H 0 1 N N N 13.223 -22.081 25.979 1.655  -0.737 7.485  H43  T19 73 
T19 H44  H44  H 0 1 N N N 15.569 -22.859 26.358 -0.338 -1.668 8.590  H44  T19 74 
T19 H45  H45  H 0 1 N N N 17.455 -21.814 25.087 -2.530 -1.554 7.474  H45  T19 75 
T19 H46  H46  H 0 1 N N N 16.986 -19.981 23.452 -2.728 -0.505 5.255  H46  T19 76 
# 
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 
T19 C1  C3   SING N N 1  
T19 C1  H11A SING N N 2  
T19 C1  H12  SING N N 3  
T19 C1  H13  SING N N 4  
T19 C2  C3   SING N N 5  
T19 C2  H21  SING N N 6  
T19 C2  H22A SING N N 7  
T19 C2  H23A SING N N 8  
T19 C3  C4   SING N N 9  
T19 C3  H3   SING N N 10 
T19 C4  B    SING N N 11 
T19 C4  N5   SING N N 12 
T19 C4  H4   SING N N 13 
T19 B   O1A  SING N N 14 
T19 B   O1B  SING N N 15 
T19 O1A HOA  SING N N 16 
T19 O1B HOB  SING N N 17 
T19 N5  C6   SING N N 18 
T19 N5  HN5  SING N N 19 
T19 O6  C6   DOUB N N 20 
T19 C6  C7   SING N N 21 
T19 C7  C7A  DOUB Y N 22 
T19 C7  N8   SING Y N 23 
T19 C7A C7B  SING Y N 24 
T19 C7A H7A  SING N N 25 
T19 C7B C7C  DOUB Y N 26 
T19 C7B H7B  SING N N 27 
T19 C7C N8   SING Y N 28 
T19 C7C H7C  SING N N 29 
T19 N8  C9   SING N N 30 
T19 C9  O9   DOUB N N 31 
T19 C9  C10  SING N N 32 
T19 C10 C11  SING N N 33 
T19 C10 N12  SING N N 34 
T19 C10 H10  SING N N 35 
T19 C11 C21  SING N N 36 
T19 C11 C31  SING N N 37 
T19 C11 H11  SING N N 38 
T19 C21 C22  DOUB Y N 39 
T19 C21 C26  SING Y N 40 
T19 C22 C23  SING Y N 41 
T19 C22 H22  SING N N 42 
T19 C23 C24  DOUB Y N 43 
T19 C23 H23  SING N N 44 
T19 C24 C25  SING Y N 45 
T19 C24 H24  SING N N 46 
T19 C25 C26  DOUB Y N 47 
T19 C25 H25  SING N N 48 
T19 C26 H26  SING N N 49 
T19 C31 C32  DOUB Y N 50 
T19 C31 C36  SING Y N 51 
T19 C32 C33  SING Y N 52 
T19 C32 H32  SING N N 53 
T19 C33 C34  DOUB Y N 54 
T19 C33 H33  SING N N 55 
T19 C34 C35  SING Y N 56 
T19 C34 H34  SING N N 57 
T19 C35 C36  DOUB Y N 58 
T19 C35 H35  SING N N 59 
T19 C36 H36  SING N N 60 
T19 N12 C13  SING N N 61 
T19 N12 HN2  SING N N 62 
T19 O13 C13  DOUB N N 63 
T19 C13 O14  SING N N 64 
T19 O14 C15  SING N N 65 
T19 C15 C41  SING N N 66 
T19 C15 H151 SING N N 67 
T19 C15 H152 SING N N 68 
T19 C41 C42  DOUB Y N 69 
T19 C41 C46  SING Y N 70 
T19 C42 C43  SING Y N 71 
T19 C42 H42  SING N N 72 
T19 C43 C44  DOUB Y N 73 
T19 C43 H43  SING N N 74 
T19 C44 C45  SING Y N 75 
T19 C44 H44  SING N N 76 
T19 C45 C46  DOUB Y N 77 
T19 C45 H45  SING N N 78 
T19 C46 H46  SING N N 79 
# 
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 
T19 SMILES           ACDLabs              10.04 O=C(c4cccn4C(=O)C(NC(=O)OCc1ccccc1)C(c2ccccc2)c3ccccc3)NC(B(O)O)C(C)C 
T19 InChI            InChI                1.02b 
InChI=1/C32H34BN3O6/c1-22(2)29(33(40)41)35-30(37)26-19-12-20-36(26)31(38)28(34-32(39)42-21-23-13-6-3-7-14-23)27(24-15-8-4-9-16-24)25-17-10-5-11-18-25/h3-20,22,27-29,40-41H,21H2,1-2H3,(H,34,39)(H,35,37)/t28-,29+/m1/s1/f/h34-35H 
T19 InChIKey         InChI                1.02b HDJOUHBCHJHXKC-RQPCPDHADS 
T19 SMILES_CANONICAL CACTVS               3.341 CC(C)[C@H](NC(=O)c1cccn1C(=O)[C@H](NC(=O)OCc2ccccc2)C(c3ccccc3)c4ccccc4)B(O)O 
T19 SMILES           CACTVS               3.341 CC(C)[CH](NC(=O)c1cccn1C(=O)[CH](NC(=O)OCc2ccccc2)C(c3ccccc3)c4ccccc4)B(O)O 
T19 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 B([C@H](C(C)C)NC(=O)c1cccn1C(=O)[C@@H](C(c2ccccc2)c3ccccc3)NC(=O)OCc4ccccc4)(O)O 
T19 SMILES           "OpenEye OEToolkits" 1.5.0 B(C(C(C)C)NC(=O)c1cccn1C(=O)C(C(c2ccccc2)c3ccccc3)NC(=O)OCc4ccccc4)(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 
T19 "SYSTEMATIC NAME" ACDLabs              10.04 "[(1R)-1-{[(1-{N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl}-1H-pyrrol-2-yl)carbonyl]amino}-2-methylpropyl]boronic acid"  
T19 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R)-1-[[1-[(2R)-3,3-diphenyl-2-phenylmethoxycarbonylamino-propanoyl]pyrrol-2-yl]carbonylamino]-2-methyl-propyl]boronic acid" 
# 
