data_T42
# 
_chem_comp.id                                    T42 
_chem_comp.name                                  "MORPHOLINO-DIPHENYLALANINE-METHOXYPROPYLBORONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H39 B N4 O7" 
_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                        578.464 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T42 
_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        1AI8 
_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 
T42 C1   C1   C 0 1 N N N 17.767 -11.066 11.066 6.105  0.770  5.123  C1   T42 1  
T42 O2   O2   O 0 1 N N N 17.101 -11.746 12.160 4.719  0.773  5.473  O2   T42 2  
T42 C2   C2   C 0 1 N N N 16.518 -10.771 13.002 4.000  0.336  4.318  C2   T42 3  
T42 C3   C3   C 0 1 N N N 15.704 -11.469 14.086 2.502  0.317  4.627  C3   T42 4  
T42 C4   C4   C 0 1 N N N 15.037 -10.420 15.011 1.732  -0.151 3.390  C4   T42 5  
T42 C5   C5   C 0 1 N N R 13.984 -11.046 15.942 0.234  -0.170 3.699  C5   T42 6  
T42 B    B    B 0 1 N N N 13.665 -10.284 17.248 -0.237 1.273  4.094  B    T42 7  
T42 O1A  O1A  O 0 1 N N N 12.515 -10.371 17.925 -0.091 2.344  3.173  O1A  T42 8  
T42 O1B  O1B  O 0 1 N N N 14.700 -9.833  18.106 -0.810 1.509  5.372  O1B  T42 9  
T42 N6   N6   N 0 1 N N N 12.721 -11.174 15.145 -0.502 -0.618 2.515  N6   T42 10 
T42 C7   C7   C 0 1 N N N 12.121 -12.349 15.163 -1.667 -1.282 2.657  C7   T42 11 
T42 O7   O7   O 0 1 N N N 12.496 -13.390 15.712 -2.169 -1.401 3.760  O7   T42 12 
T42 C8   C8   C 0 1 Y N N 10.819 -12.446 14.429 -2.329 -1.861 1.484  C8   T42 13 
T42 C8A  C8A  C 0 1 Y N N 9.581  -12.144 15.452 -3.561 -2.452 1.463  C8A  T42 14 
T42 C8B  C8B  C 0 1 Y N N 8.505  -13.485 15.301 -3.805 -2.864 0.146  C8B  T42 15 
T42 C8C  C8C  C 0 1 Y N N 9.294  -14.762 14.595 -2.733 -2.523 -0.603 C8C  T42 16 
T42 N9   N9   N 0 1 Y N N 10.414 -13.894 13.914 -1.822 -1.902 0.198  N9   T42 17 
T42 C10  C10  C 0 1 N N N 11.215 -14.262 12.969 -0.626 -1.419 -0.193 C10  T42 18 
T42 O10  O10  O 0 1 N N N 12.166 -13.559 12.500 0.369  -1.687 0.436  O10  T42 19 
T42 C11  C11  C 0 1 N N R 10.995 -15.591 12.238 -0.531 -0.544 -1.416 C11  T42 20 
T42 C12  C12  C 0 1 N N N 10.556 -15.284 10.779 -0.879 0.897  -1.040 C12  T42 21 
T42 N13  N13  N 0 1 N N N 12.239 -16.345 12.083 0.836  -0.594 -1.950 N13  T42 22 
T42 C14  C14  C 0 1 N N S 12.177 -17.664 12.491 0.854  -1.656 -2.964 C14  T42 23 
T42 O14  O14  O 0 1 N N N 11.568 -17.650 13.810 0.765  -2.930 -2.323 O14  T42 24 
T42 C21  C21  C 0 1 Y N N 9.081  -14.810 10.600 -0.738 1.781  -2.253 C21  T42 25 
T42 C22  C22  C 0 1 Y N N 8.807  -13.665 9.778  -1.261 1.377  -3.467 C22  T42 26 
T42 C23  C23  C 0 1 Y N N 7.513  -13.078 9.748  -1.132 2.187  -4.579 C23  T42 27 
T42 C24  C24  C 0 1 Y N N 6.496  -13.687 10.583 -0.479 3.401  -4.478 C24  T42 28 
T42 C25  C25  C 0 1 Y N N 6.733  -14.841 11.355 0.043  3.806  -3.263 C25  T42 29 
T42 C26  C26  C 0 1 Y N N 8.039  -15.468 11.411 -0.090 2.997  -2.150 C26  T42 30 
T42 C31  C31  C 0 1 Y N N 10.622 -16.589 9.943  -2.299 0.957  -0.538 C31  T42 31 
T42 C32  C32  C 0 1 Y N N 10.166 -17.826 10.515 -2.557 1.368  0.756  C32  T42 32 
T42 C33  C33  C 0 1 Y N N 10.188 -19.002 9.629  -3.859 1.422  1.217  C33  T42 33 
T42 C34  C34  C 0 1 Y N N 10.639 -18.863 8.284  -4.903 1.067  0.383  C34  T42 34 
T42 C35  C35  C 0 1 Y N N 11.064 -17.621 7.720  -4.644 0.657  -0.911 C35  T42 35 
T42 C36  C36  C 0 1 Y N N 11.041 -16.429 8.598  -3.343 0.606  -1.373 C36  T42 36 
T42 N41  N41  N 0 1 N N N 13.422 -18.405 12.307 2.105  -1.580 -3.730 N41  T42 37 
T42 C42  C42  C 0 1 N N N 13.710 -18.774 10.870 3.201  -1.612 -2.753 C42  T42 38 
T42 C43  C43  C 0 1 N N N 13.054 -20.110 10.425 4.530  -1.362 -3.467 C43  T42 39 
T42 O44  O44  O 0 1 N N N 13.515 -21.056 11.388 4.528  -0.058 -4.047 O44  T42 40 
T42 C45  C45  C 0 1 N N N 13.091 -20.893 12.877 3.492  -0.036 -5.030 C45  T42 41 
T42 C46  C46  C 0 1 N N N 13.541 -19.510 13.382 2.137  -0.252 -4.356 C46  T42 42 
T42 H11A 1H1  H 0 0 N N N 18.226 -11.834 10.402 6.269  1.448  4.285  H11A T42 43 
T42 H12A 2H1  H 0 0 N N N 17.088 -10.373 10.514 6.696  1.099  5.978  H12A T42 44 
T42 H13  3H1  H 0 1 N N N 18.504 -10.307 11.418 6.405  -0.237 4.839  H13  T42 45 
T42 H21  1H2  H 0 1 N N N 17.274 -10.070 13.425 4.192  1.020  3.491  H21  T42 46 
T42 H22A 2H2  H 0 0 N N N 15.914 -10.025 12.432 4.328  -0.666 4.044  H22A T42 47 
T42 H31  1H3  H 0 1 N N N 14.959 -12.179 13.656 2.310  -0.366 5.454  H31  T42 48 
T42 H32A 2H3  H 0 0 N N N 16.316 -12.202 14.660 2.174  1.319  4.901  H32A T42 49 
T42 H41  1H4  H 0 1 N N N 15.800 -9.852  15.591 1.924  0.532  2.563  H41  T42 50 
T42 H42  2H4  H 0 1 N N N 14.602 -9.580  14.419 2.060  -1.153 3.116  H42  T42 51 
T42 H5   H5   H 0 1 N N N 14.417 -12.013 16.288 0.042  -0.854 4.527  H5   T42 52 
T42 HOA  HOA  H 0 1 N N N 12.318 -9.902  18.727 -0.439 3.135  3.607  HOA  T42 53 
T42 HOB  HOB  H 0 1 N N N 14.503 -9.364  18.908 -0.818 0.660  5.835  HOB  T42 54 
T42 HN6  HN6  H 0 1 N N N 12.265 -10.454 14.584 -0.152 -0.438 1.629  HN6  T42 55 
T42 HA8  HA8  H 0 1 N N N 9.492  -11.249 16.091 -4.224 -2.578 2.306  HA8  T42 56 
T42 HB8  HB8  H 0 1 N N N 7.448  -13.521 15.615 -4.693 -3.367 -0.207 HB8  T42 57 
T42 HC8  HC8  H 0 1 N N N 9.125  -15.852 14.582 -2.620 -2.707 -1.661 HC8  T42 58 
T42 H11  H11  H 0 1 N N N 10.248 -16.167 12.833 -1.230 -0.900 -2.173 H11  T42 59 
T42 H12  H12  H 0 1 N N N 11.245 -14.467 10.462 -0.202 1.242  -0.258 H12  T42 60 
T42 HN3  HN3  H 0 1 N N N 13.003 -15.864 12.558 0.989  0.275  -2.437 HN3  T42 61 
T42 H14  H14  H 0 1 N N N 11.527 -18.284 11.830 0.007  -1.529 -3.638 H14  T42 62 
T42 HO4  HO4  H 0 1 N N N 11.525 -18.556 14.090 1.531  -3.002 -1.737 HO4  T42 63 
T42 H22  H22  H 0 1 N N N 9.606  -13.227 9.157  -1.771 0.428  -3.546 H22  T42 64 
T42 H23  H23  H 0 1 N N N 7.309  -12.199 9.112  -1.540 1.871  -5.528 H23  T42 65 
T42 H24  H24  H 0 1 N N N 5.485  -13.247 10.633 -0.378 4.034  -5.347 H24  T42 66 
T42 H25  H25  H 0 1 N N N 5.885  -15.259 11.923 0.553  4.754  -3.184 H25  T42 67 
T42 H26  H26  H 0 1 N N N 8.224  -16.369 12.019 0.318  3.313  -1.201 H26  T42 68 
T42 H32  H32  H 0 1 N N N 9.822  -17.869 11.562 -1.741 1.645  1.407  H32  T42 69 
T42 H33  H33  H 0 1 N N N 9.863  -19.997 9.976  -4.061 1.742  2.228  H33  T42 70 
T42 H34  H34  H 0 1 N N N 10.660 -19.763 7.646  -5.920 1.109  0.744  H34  T42 71 
T42 H35  H35  H 0 1 N N N 11.391 -17.584 6.667  -5.460 0.379  -1.562 H35  T42 72 
T42 H36  H36  H 0 1 N N N 11.335 -15.424 8.250  -3.141 0.286  -2.384 H36  T42 73 
T42 H421 1H42 H 0 0 N N N 13.417 -17.944 10.184 3.041  -0.837 -2.003 H421 T42 74 
T42 H422 2H42 H 0 0 N N N 14.808 -18.793 10.681 3.227  -2.587 -2.268 H422 T42 75 
T42 H431 1H43 H 0 0 N N N 11.944 -20.064 10.320 5.347  -1.438 -2.749 H431 T42 76 
T42 H432 2H43 H 0 0 N N N 13.262 -20.393 9.366  4.666  -2.107 -4.250 H432 T42 77 
T42 H451 1H45 H 0 0 N N N 11.999 -21.064 13.027 3.495  0.927  -5.538 H451 T42 78 
T42 H452 2H45 H 0 0 N N N 13.470 -21.722 13.518 3.666  -0.829 -5.757 H452 T42 79 
T42 H461 1H46 H 0 0 N N N 14.576 -19.554 13.793 1.345  -0.183 -5.102 H461 T42 80 
T42 H462 2H46 H 0 0 N N N 12.988 -19.225 14.307 1.984  0.512  -3.594 H462 T42 81 
# 
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 
T42 C1  O2   SING N N 1  
T42 C1  H11A SING N N 2  
T42 C1  H12A SING N N 3  
T42 C1  H13  SING N N 4  
T42 O2  C2   SING N N 5  
T42 C2  C3   SING N N 6  
T42 C2  H21  SING N N 7  
T42 C2  H22A SING N N 8  
T42 C3  C4   SING N N 9  
T42 C3  H31  SING N N 10 
T42 C3  H32A SING N N 11 
T42 C4  C5   SING N N 12 
T42 C4  H41  SING N N 13 
T42 C4  H42  SING N N 14 
T42 C5  B    SING N N 15 
T42 C5  N6   SING N N 16 
T42 C5  H5   SING N N 17 
T42 B   O1A  SING N N 18 
T42 B   O1B  SING N N 19 
T42 O1A HOA  SING N N 20 
T42 O1B HOB  SING N N 21 
T42 N6  C7   SING N N 22 
T42 N6  HN6  SING N N 23 
T42 C7  O7   DOUB N N 24 
T42 C7  C8   SING N N 25 
T42 C8  C8A  DOUB Y N 26 
T42 C8  N9   SING Y N 27 
T42 C8A C8B  SING Y N 28 
T42 C8A HA8  SING N N 29 
T42 C8B C8C  DOUB Y N 30 
T42 C8B HB8  SING N N 31 
T42 C8C N9   SING Y N 32 
T42 C8C HC8  SING N N 33 
T42 N9  C10  SING N N 34 
T42 C10 O10  DOUB N N 35 
T42 C10 C11  SING N N 36 
T42 C11 C12  SING N N 37 
T42 C11 N13  SING N N 38 
T42 C11 H11  SING N N 39 
T42 C12 C21  SING N N 40 
T42 C12 C31  SING N N 41 
T42 C12 H12  SING N N 42 
T42 N13 C14  SING N N 43 
T42 N13 HN3  SING N N 44 
T42 C14 O14  SING N N 45 
T42 C14 N41  SING N N 46 
T42 C14 H14  SING N N 47 
T42 O14 HO4  SING N N 48 
T42 C21 C22  DOUB Y N 49 
T42 C21 C26  SING Y N 50 
T42 C22 C23  SING Y N 51 
T42 C22 H22  SING N N 52 
T42 C23 C24  DOUB Y N 53 
T42 C23 H23  SING N N 54 
T42 C24 C25  SING Y N 55 
T42 C24 H24  SING N N 56 
T42 C25 C26  DOUB Y N 57 
T42 C25 H25  SING N N 58 
T42 C26 H26  SING N N 59 
T42 C31 C32  DOUB Y N 60 
T42 C31 C36  SING Y N 61 
T42 C32 C33  SING Y N 62 
T42 C32 H32  SING N N 63 
T42 C33 C34  DOUB Y N 64 
T42 C33 H33  SING N N 65 
T42 C34 C35  SING Y N 66 
T42 C34 H34  SING N N 67 
T42 C35 C36  DOUB Y N 68 
T42 C35 H35  SING N N 69 
T42 C36 H36  SING N N 70 
T42 N41 C42  SING N N 71 
T42 N41 C46  SING N N 72 
T42 C42 C43  SING N N 73 
T42 C42 H421 SING N N 74 
T42 C42 H422 SING N N 75 
T42 C43 O44  SING N N 76 
T42 C43 H431 SING N N 77 
T42 C43 H432 SING N N 78 
T42 O44 C45  SING N N 79 
T42 C45 C46  SING N N 80 
T42 C45 H451 SING N N 81 
T42 C45 H452 SING N N 82 
T42 C46 H461 SING N N 83 
T42 C46 H462 SING N N 84 
# 
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 
T42 SMILES           ACDLabs              10.04 O=C(NC(B(O)O)CCCOC)c1cccn1C(=O)C(NC(O)N2CCOCC2)C(c3ccccc3)c4ccccc4 
T42 InChI            InChI                1.02b 
InChI=1/C30H39BN4O7/c1-41-19-9-15-25(31(39)40)32-28(36)24-14-8-16-35(24)29(37)27(33-30(38)34-17-20-42-21-18-34)26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-8,10-14,16,25-27,30,33,38-40H,9,15,17-21H2,1H3,(H,32,36)/t25-,27+,30-/m0/s1/f/h32H 
T42 InChIKey         InChI                1.02b DTJORIMAIDQZOF-CZYAMFDLDL 
T42 SMILES_CANONICAL CACTVS               3.341 COCCC[C@H](NC(=O)c1cccn1C(=O)[C@H](N[C@H](O)N2CCOCC2)C(c3ccccc3)c4ccccc4)B(O)O 
T42 SMILES           CACTVS               3.341 COCCC[CH](NC(=O)c1cccn1C(=O)[CH](N[CH](O)N2CCOCC2)C(c3ccccc3)c4ccccc4)B(O)O 
T42 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 B([C@H](CCCOC)NC(=O)c1cccn1C(=O)[C@@H](C(c2ccccc2)c3ccccc3)N[C@@H](N4CCOCC4)O)(O)O 
T42 SMILES           "OpenEye OEToolkits" 1.5.0 B(C(CCCOC)NC(=O)c1cccn1C(=O)C(C(c2ccccc2)c3ccccc3)NC(N4CCOCC4)O)(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 
T42 "SYSTEMATIC NAME" ACDLabs              10.04 "[(1R)-1-{[(1-{N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanyl}-1H-pyrrol-2-yl)carbonyl]amino}-4-methoxybutyl]boronic acid"    
T42 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R)-1-[[1-[(2R)-2-[[(S)-hydroxy-morpholin-4-yl-methyl]amino]-3,3-diphenyl-propanoyl]pyrrol-2-yl]carbonylamino]-4-methoxy-butyl]boronic acid" 
# 
