data_M80
# 
_chem_comp.id                                    M80 
_chem_comp.name                                  "3-[4-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)PHENYL]PROPANOIC ACID" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H26 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-03-31 
_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                        446.495 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M80 
_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        2XAS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
M80 C1B  C1B  C 0 1 N N N -7.888 57.290 81.276 -9.250  -1.319 0.404  C1B  M80 1  
M80 O1B  O1B  O 0 1 N N N -8.465 57.255 80.184 -9.564  -1.797 -0.660 O1B  M80 2  
M80 C2B  C2B  C 0 1 N N N -6.923 56.204 81.700 -7.868  -0.750 0.596  C2B  M80 3  
M80 C3B  C3B  C 0 1 N N N -6.048 56.643 82.856 -7.070  -0.900 -0.701 C3B  M80 4  
M80 CB1  CB1  C 0 1 Y N N -6.062 55.531 83.873 -5.688  -0.330 -0.510 CB1  M80 5  
M80 CB6  CB6  C 0 1 Y N N -7.266 54.923 84.214 -4.664  -1.141 -0.057 CB6  M80 6  
M80 CB5  CB5  C 0 1 Y N N -7.289 53.888 85.145 -3.397  -0.622 0.120  CB5  M80 7  
M80 CB2  CB2  C 0 1 Y N N -4.867 55.095 84.456 -5.446  1.002  -0.793 CB2  M80 8  
M80 CB3  CB3  C 0 1 Y N N -4.889 54.058 85.385 -4.180  1.527  -0.618 CB3  M80 9  
M80 CB4  CB4  C 0 1 Y N N -6.109 53.449 85.753 -3.151  0.716  -0.158 CB4  M80 10 
M80 NB4  NB4  N 0 1 N N N -6.173 52.365 86.681 -1.868  1.245  0.020  NB4  M80 11 
M80 C4B  C4B  C 0 1 N N N -5.073 51.864 87.278 -0.785  0.475  -0.201 C4B  M80 12 
M80 O4B  O4B  O 0 1 N N N -3.941 52.334 87.087 -0.918  -0.646 -0.646 O4B  M80 13 
M80 CW   CW   C 0 1 N N S -5.222 50.676 88.205 0.592   1.006  0.104  CW   M80 14 
M80 CW1  CW1  C 0 1 N N N -3.802 50.087 88.322 0.853   2.259  -0.733 CW1  M80 15 
M80 CW2  CW2  C 0 1 Y N N -3.615 48.662 88.807 2.178   2.860  -0.340 CW2  M80 16 
M80 CW3  CW3  C 0 1 Y N N -3.162 47.686 87.913 3.334   2.468  -0.988 CW3  M80 17 
M80 CW4  CW4  C 0 1 Y N N -2.964 46.374 88.349 4.550   3.018  -0.627 CW4  M80 18 
M80 CW5  CW5  C 0 1 Y N N -3.195 46.052 89.685 4.609   3.962  0.382  CW5  M80 19 
M80 CW6  CW6  C 0 1 Y N N -3.627 47.028 90.578 3.452   4.354  1.029  CW6  M80 20 
M80 CW7  CW7  C 0 1 Y N N -3.837 48.333 90.144 2.236   3.807  0.665  CW7  M80 21 
M80 NW   NW   N 0 1 N N N -6.090 49.626 87.671 1.592   -0.015 -0.221 NW   M80 22 
M80 CY   CY   C 0 1 N N N -5.908 48.931 86.515 2.789   -0.007 0.399  CY   M80 23 
M80 OY1  OY1  O 0 1 N N N -6.738 48.067 86.213 3.039   0.847  1.227  OY1  M80 24 
M80 OY2  OY2  O 0 1 N N N -4.737 49.159 85.610 3.708   -0.945 0.101  OY2  M80 25 
M80 CZ   CZ   C 0 1 N N N -4.688 48.870 84.190 4.975   -0.875 0.807  CZ   M80 26 
M80 CZ1  CZ1  C 0 1 Y N N -5.323 49.930 83.280 5.869   -1.996 0.346  CZ1  M80 27 
M80 CZ2  CZ2  C 0 1 Y N N -6.660 49.794 82.854 6.720   -1.805 -0.727 CZ2  M80 28 
M80 CZ3  CZ3  C 0 1 Y N N -7.262 50.745 82.019 7.541   -2.834 -1.150 CZ3  M80 29 
M80 CZ4  CZ4  C 0 1 Y N N -6.509 51.848 81.607 7.511   -4.054 -0.500 CZ4  M80 30 
M80 CZ5  CZ5  C 0 1 Y N N -5.174 51.994 82.016 6.660   -4.245 0.573  CZ5  M80 31 
M80 CZ6  CZ6  C 0 1 Y N N -4.579 51.041 82.848 5.843   -3.215 0.998  CZ6  M80 32 
M80 OXT  OXT  O 0 1 N Y N -8.257 58.396 82.158 -10.133 -1.292 1.415  OXT  M80 33 
M80 H2B1 H2B1 H 0 0 N N N -7.501 55.322 82.012 -7.943  0.306  0.856  H2B1 M80 34 
M80 H2B2 H2B2 H 0 0 N N N -6.270 55.975 80.845 -7.361  -1.286 1.398  H2B2 M80 35 
M80 HXT  HXT  H 0 1 N N N -8.912 58.937 81.732 -11.008 -1.666 1.243  HXT  M80 36 
M80 H3B1 H3B1 H 0 0 N N N -5.021 56.827 82.507 -6.995  -1.956 -0.961 H3B1 M80 37 
M80 H3B2 H3B2 H 0 0 N N N -6.425 57.578 83.296 -7.577  -0.363 -1.503 H3B2 M80 38 
M80 HB6  HB6  H 0 1 N N N -8.186 55.255 83.755 -4.856  -2.182 0.159  HB6  M80 39 
M80 HB2  HB2  H 0 1 N N N -3.931 55.561 84.186 -6.247  1.632  -1.150 HB2  M80 40 
M80 HB5  HB5  H 0 1 N N N -8.228 53.419 85.400 -2.597  -1.256 0.474  HB5  M80 41 
M80 HB3  HB3  H 0 1 N N N -3.965 53.716 85.828 -3.992  2.567  -0.840 HB3  M80 42 
M80 HB4  HB4  H 0 1 N N N -7.064 51.964 86.895 -1.758  2.167  0.303  HB4  M80 43 
M80 HW   HW   H 0 1 N N N -5.670 51.007 89.153 0.659   1.256  1.163  HW   M80 44 
M80 HW11 HW11 H 0 0 N N N -3.370 50.126 87.311 0.874   1.992  -1.790 HW11 M80 45 
M80 HW12 HW12 H 0 0 N N N -3.330 50.695 89.108 0.059   2.985  -0.558 HW12 M80 46 
M80 HA   HA   H 0 1 N N N -6.900 49.395 88.211 1.393   -0.696 -0.881 HA   M80 47 
M80 HW3  HW3  H 0 1 N N N -2.965 47.948 86.884 3.288   1.731  -1.776 HW3  M80 48 
M80 HW7  HW7  H 0 1 N N N -4.171 49.089 90.840 1.332   4.116  1.169  HW7  M80 49 
M80 HW4  HW4  H 0 1 N N N -2.634 45.614 87.656 5.453   2.711  -1.133 HW4  M80 50 
M80 HW5  HW5  H 0 1 N N N -3.038 45.040 90.029 5.558   4.391  0.664  HW5  M80 51 
M80 HW6  HW6  H 0 1 N N N -3.800 46.771 91.613 3.499   5.091  1.818  HW6  M80 52 
M80 HZ1C HZ1C H 0 0 N N N -3.629 48.781 83.906 5.454   0.082  0.599  HZ1C M80 53 
M80 HZ2C HZ2C H 0 0 N N N -5.274 47.950 84.044 4.799   -0.968 1.878  HZ2C M80 54 
M80 HZ2  HZ2  H 0 1 N N N -7.233 48.938 83.178 6.744   -0.852 -1.234 HZ2  M80 55 
M80 HZ6  HZ6  H 0 1 N N N -3.551 51.158 83.158 5.181   -3.363 1.839  HZ6  M80 56 
M80 HZ3  HZ3  H 0 1 N N N -8.287 50.628 81.700 8.206   -2.685 -1.988 HZ3  M80 57 
M80 HZ4  HZ4  H 0 1 N N N -6.958 52.594 80.969 8.152   -4.858 -0.831 HZ4  M80 58 
M80 HZ5  HZ5  H 0 1 N N N -4.602 52.849 81.686 6.637   -5.198 1.080  HZ5  M80 59 
# 
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 
M80 C1B O1B  DOUB N N 1  
M80 C1B C2B  SING N N 2  
M80 C1B OXT  SING N N 3  
M80 C2B C3B  SING N N 4  
M80 C3B CB1  SING N N 5  
M80 CB1 CB6  SING Y N 6  
M80 CB1 CB2  DOUB Y N 7  
M80 CB6 CB5  DOUB Y N 8  
M80 CB5 CB4  SING Y N 9  
M80 CB2 CB3  SING Y N 10 
M80 CB3 CB4  DOUB Y N 11 
M80 CB4 NB4  SING N N 12 
M80 NB4 C4B  SING N N 13 
M80 C4B O4B  DOUB N N 14 
M80 C4B CW   SING N N 15 
M80 CW  CW1  SING N N 16 
M80 CW  NW   SING N N 17 
M80 CW1 CW2  SING N N 18 
M80 CW2 CW3  SING Y N 19 
M80 CW2 CW7  DOUB Y N 20 
M80 CW3 CW4  DOUB Y N 21 
M80 CW4 CW5  SING Y N 22 
M80 CW5 CW6  DOUB Y N 23 
M80 CW6 CW7  SING Y N 24 
M80 NW  CY   SING N N 25 
M80 CY  OY1  DOUB N N 26 
M80 CY  OY2  SING N N 27 
M80 OY2 CZ   SING N N 28 
M80 CZ  CZ1  SING N N 29 
M80 CZ1 CZ2  SING Y N 30 
M80 CZ1 CZ6  DOUB Y N 31 
M80 CZ2 CZ3  DOUB Y N 32 
M80 CZ3 CZ4  SING Y N 33 
M80 CZ4 CZ5  DOUB Y N 34 
M80 CZ5 CZ6  SING Y N 35 
M80 C2B H2B1 SING N N 36 
M80 C2B H2B2 SING N N 37 
M80 OXT HXT  SING N N 38 
M80 C3B H3B1 SING N N 39 
M80 C3B H3B2 SING N N 40 
M80 CB6 HB6  SING N N 41 
M80 CB2 HB2  SING N N 42 
M80 CB5 HB5  SING N N 43 
M80 CB3 HB3  SING N N 44 
M80 NB4 HB4  SING N N 45 
M80 CW  HW   SING N N 46 
M80 CW1 HW11 SING N N 47 
M80 CW1 HW12 SING N N 48 
M80 NW  HA   SING N N 49 
M80 CW3 HW3  SING N N 50 
M80 CW7 HW7  SING N N 51 
M80 CW4 HW4  SING N N 52 
M80 CW5 HW5  SING N N 53 
M80 CW6 HW6  SING N N 54 
M80 CZ  HZ1C SING N N 55 
M80 CZ  HZ2C SING N N 56 
M80 CZ2 HZ2  SING N N 57 
M80 CZ6 HZ6  SING N N 58 
M80 CZ3 HZ3  SING N N 59 
M80 CZ4 HZ4  SING N N 60 
M80 CZ5 HZ5  SING N N 61 
# 
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 
M80 SMILES           ACDLabs              10.04 "O=C(O)CCc1ccc(cc1)NC(=O)C(NC(=O)OCc2ccccc2)Cc3ccccc3"                                                                                                                                      
M80 SMILES_CANONICAL CACTVS               3.352 "OC(=O)CCc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3)cc1"                                                                                                                                  
M80 SMILES           CACTVS               3.352 "OC(=O)CCc1ccc(NC(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3)cc1"                                                                                                                                   
M80 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)C[C@@H](C(=O)Nc2ccc(cc2)CCC(=O)O)NC(=O)OCc3ccccc3"                                                                                                                               
M80 SMILES           "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)CCC(=O)O)NC(=O)OCc3ccccc3"                                                                                                                                    
M80 InChI            InChI                1.03  "InChI=1S/C26H26N2O5/c29-24(30)16-13-19-11-14-22(15-12-19)27-25(31)23(17-20-7-3-1-4-8-20)28-26(32)33-18-21-9-5-2-6-10-21/h1-12,14-15,23H,13,16-18H2,(H,27,31)(H,28,32)(H,29,30)/t23-/m0/s1" 
M80 InChIKey         InChI                1.03  UUUSYJRIAPGCQL-QHCPKHFHSA-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 
M80 "SYSTEMATIC NAME" ACDLabs              10.04 "3-[4-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)phenyl]propanoic acid"               
M80 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "3-[4-[[(2S)-3-phenyl-2-phenylmethoxycarbonylamino-propanoyl]amino]phenyl]propanoic 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 
M80 "Create component"     2010-03-31 EBI  
M80 "Modify aromatic_flag" 2011-06-04 RCSB 
M80 "Modify descriptor"    2011-06-04 RCSB 
# 
