data_A1A5G
# 
_chem_comp.id                                    A1A5G 
_chem_comp.name                                  "N-(1,3-benzoxazole-2-carbonyl)-O-[4-(piperidin-4-yl)butyl]-L-tyrosine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H31 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-09 
_chem_comp.pdbx_modified_date                    2024-10-11 
_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                        465.541 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A5G 
_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        9DEQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1A5G C02  C1  C 0 1 N N S N N N 155.498 169.716 126.384 -3.296 -2.708 -0.409 C02  A1A5G 1  
A1A5G C03  C2  C 0 1 N N N N N N 156.101 170.549 127.512 -2.502 -3.286 0.765  C03  A1A5G 2  
A1A5G C04  C3  C 0 1 Y N N N N N 157.586 170.843 127.299 -1.262 -2.459 0.988  C04  A1A5G 3  
A1A5G C05  C4  C 0 1 Y N N N N N 158.543 170.040 127.900 -1.299 -1.376 1.846  C05  A1A5G 4  
A1A5G C06  C5  C 0 1 Y N N N N N 159.890 170.306 127.709 -0.164 -0.617 2.052  C06  A1A5G 5  
A1A5G C07  C6  C 0 1 Y N N N N N 160.280 171.376 126.920 1.015  -0.942 1.397  C07  A1A5G 6  
A1A5G C08  C7  C 0 1 Y N N N N N 159.322 172.181 126.321 1.050  -2.029 0.536  C08  A1A5G 7  
A1A5G C09  C8  C 0 1 Y N N N N N 157.977 171.915 126.512 -0.087 -2.789 0.338  C09  A1A5G 8  
A1A5G C11  C9  C 0 1 N N N N N N 162.208 172.467 127.705 3.311  -0.589 0.890  C11  A1A5G 9  
A1A5G C12  C10 C 0 1 N N N N N N 163.681 172.080 127.862 4.457  0.361  1.240  C12  A1A5G 10 
A1A5G C13  C11 C 0 1 N N N N N N 164.436 173.030 128.789 5.718  -0.059 0.483  C13  A1A5G 11 
A1A5G C14  C12 C 0 1 N N N N N N 165.730 173.544 128.157 6.865  0.891  0.833  C14  A1A5G 12 
A1A5G C15  C13 C 0 1 N N N N N N 166.526 174.441 129.107 8.126  0.470  0.075  C15  A1A5G 13 
A1A5G C16  C14 C 0 1 N N N N N N 166.277 175.869 128.763 9.303  1.344  0.516  C16  A1A5G 14 
A1A5G C17  C15 C 0 1 N N N N N N 167.143 176.812 129.595 10.547 0.959  -0.288 C17  A1A5G 15 
A1A5G C19  C16 C 0 1 N N N N N N 168.851 175.036 129.822 9.186  0.284  -2.177 C19  A1A5G 16 
A1A5G C20  C17 C 0 1 N N N N N N 167.972 174.092 129.003 7.902  0.649  -1.429 C20  A1A5G 17 
A1A5G C21  C18 C 0 1 N N N N N N 153.985 169.616 126.580 -4.469 -3.604 -0.711 C21  A1A5G 18 
A1A5G C24  C19 C 0 1 N N N N N N 156.226 169.551 123.973 -4.047 -0.476 -1.032 C24  A1A5G 19 
A1A5G C25  C20 C 0 1 Y N N N N N 156.518 170.231 122.633 -4.535 0.876  -0.679 C25  A1A5G 20 
A1A5G C27  C21 C 0 1 Y N N N N N 157.025 170.576 120.531 -5.238 2.910  -0.870 C27  A1A5G 21 
A1A5G C28  C22 C 0 1 Y N N N N N 156.789 171.796 121.153 -5.193 2.588  0.499  C28  A1A5G 22 
A1A5G C29  C23 C 0 1 Y N N N N N 156.897 172.987 120.421 -5.570 3.536  1.440  C29  A1A5G 23 
A1A5G C30  C24 C 0 1 Y N N N N N 157.238 172.947 119.073 -5.984 4.784  1.026  C30  A1A5G 24 
A1A5G C31  C25 C 0 1 Y N N N N N 157.474 171.720 118.448 -6.028 5.101  -0.325 C31  A1A5G 25 
A1A5G C32  C26 C 0 1 Y N N N N N 157.368 170.537 119.173 -5.662 4.183  -1.267 C32  A1A5G 26 
A1A5G N01  N1  N 0 1 N N N N N N 155.777 170.346 125.105 -3.779 -1.370 -0.060 N01  A1A5G 27 
A1A5G N18  N2  N 0 1 N N N N N N 168.589 176.467 129.506 10.283 1.149  -1.720 N18  A1A5G 28 
A1A5G N26  N3  N 0 1 Y N N N N N 156.843 169.602 121.504 -4.824 1.816  -1.539 N26  A1A5G 29 
A1A5G O10  O1  O 0 1 N N N N N N 161.642 171.648 126.725 2.133  -0.196 1.598  O10  A1A5G 30 
A1A5G O22  O2  O 0 1 N N N N N N 153.510 168.800 127.414 -4.265 -4.885 -1.057 O22  A1A5G 31 
A1A5G O23  O3  O 0 1 N N N N N N 153.212 170.349 125.907 -5.595 -3.169 -0.641 O23  A1A5G 32 
A1A5G O33  O4  O 0 1 Y N N N N N 156.489 171.519 122.418 -4.753 1.315  0.576  O33  A1A5G 33 
A1A5G O34  O5  O 0 1 N N N N N N 156.366 168.380 124.083 -3.887 -0.779 -2.198 O34  A1A5G 34 
A1A5G H021 H1  H 0 0 N N N N N N 155.932 168.705 126.411 -2.652 -2.645 -1.286 H021 A1A5G 35 
A1A5G H031 H2  H 0 0 N N N N N N 155.558 171.504 127.573 -3.118 -3.267 1.664  H031 A1A5G 36 
A1A5G H032 H3  H 0 0 N N N N N N 155.983 169.999 128.457 -2.218 -4.314 0.540  H032 A1A5G 37 
A1A5G H051 H4  H 0 0 N N N N N N 158.239 169.207 128.517 -2.217 -1.123 2.356  H051 A1A5G 38 
A1A5G H061 H5  H 0 0 N N N N N N 160.636 169.679 128.175 -0.194 0.229  2.723  H061 A1A5G 39 
A1A5G H081 H6  H 0 0 N N N N N N 159.626 173.015 125.706 1.968  -2.287 0.028  H081 A1A5G 40 
A1A5G H091 H7  H 0 0 N N N N N N 157.232 172.543 126.047 -0.060 -3.635 -0.332 H091 A1A5G 41 
A1A5G H111 H8  H 0 0 N N N N N N 162.131 173.521 127.399 3.120  -0.549 -0.183 H111 A1A5G 42 
A1A5G H112 H9  H 0 0 N N N N N N 161.682 172.323 128.660 3.582  -1.606 1.173  H112 A1A5G 43 
A1A5G H122 H10 H 0 0 N N N N N N 163.737 171.063 128.277 4.186  1.378  0.958  H122 A1A5G 44 
A1A5G H121 H11 H 0 0 N N N N N N 164.159 172.099 126.871 4.648  0.321  2.313  H121 A1A5G 45 
A1A5G H132 H12 H 0 0 N N N N N N 163.789 173.889 129.020 5.990  -1.076 0.765  H132 A1A5G 46 
A1A5G H131 H13 H 0 0 N N N N N N 164.683 172.496 129.719 5.528  -0.019 -0.590 H131 A1A5G 47 
A1A5G H142 H14 H 0 0 N N N N N N 166.354 172.682 127.879 6.593  1.908  0.550  H142 A1A5G 48 
A1A5G H141 H15 H 0 0 N N N N N N 165.478 174.121 127.255 7.055  0.850  1.906  H141 A1A5G 49 
A1A5G H151 H16 H 0 0 N N N N N N 166.184 174.253 130.135 8.347  -0.575 0.289  H151 A1A5G 50 
A1A5G H162 H17 H 0 0 N N N N N N 166.504 176.024 127.698 9.065  2.392  0.339  H162 A1A5G 51 
A1A5G H161 H18 H 0 0 N N N N N N 165.218 176.101 128.949 9.494  1.188  1.578  H161 A1A5G 52 
A1A5G H171 H19 H 0 0 N N N N N N 167.000 177.840 129.230 11.384 1.589  0.013  H171 A1A5G 53 
A1A5G H172 H20 H 0 0 N N N N N N 166.827 176.749 130.647 10.793 -0.086 -0.100 H172 A1A5G 54 
A1A5G H191 H21 H 0 0 N N N N N N 168.652 174.867 130.891 9.439  -0.757 -1.979 H191 A1A5G 55 
A1A5G H192 H22 H 0 0 N N N N N N 169.906 174.813 129.606 9.035  0.424  -3.248 H192 A1A5G 56 
A1A5G H201 H23 H 0 0 N N N N N N 168.116 173.065 129.370 7.092  -0.004 -1.756 H201 A1A5G 57 
A1A5G H202 H24 H 0 0 N N N N N N 168.276 174.150 127.947 7.641  1.686  -1.638 H202 A1A5G 58 
A1A5G H291 H25 H 0 0 N N N N N N 156.715 173.936 120.904 -5.538 3.296  2.493  H291 A1A5G 59 
A1A5G H301 H26 H 0 0 N N N N N N 157.320 173.865 118.509 -6.278 5.521  1.759  H301 A1A5G 60 
A1A5G H311 H27 H 0 0 N N N N N N 157.739 171.690 117.401 -6.356 6.083  -0.633 H311 A1A5G 61 
A1A5G H321 H28 H 0 0 N N N N N N 157.550 169.589 118.689 -5.700 4.439  -2.316 H321 A1A5G 62 
A1A5G H011 H29 H 0 0 N N N N N N 155.659 171.334 125.002 -3.907 -1.128 0.871  H011 A1A5G 63 
A1A5G H181 H30 H 0 0 N N N N N N 168.907 176.654 128.577 10.090 2.118  -1.927 H181 A1A5G 64 
A1A5G H2   H32 H 0 1 N N N N N N 152.562 168.862 127.413 -5.049 -5.420 -1.241 H2   A1A5G 65 
# 
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 
A1A5G C31 C30  DOUB Y N 1  
A1A5G C31 C32  SING Y N 2  
A1A5G C30 C29  SING Y N 3  
A1A5G C32 C27  DOUB Y N 4  
A1A5G C29 C28  DOUB Y N 5  
A1A5G C27 C28  SING Y N 6  
A1A5G C27 N26  SING Y N 7  
A1A5G C28 O33  SING Y N 8  
A1A5G N26 C25  DOUB Y N 9  
A1A5G O33 C25  SING Y N 10 
A1A5G C25 C24  SING N N 11 
A1A5G C24 O34  DOUB N N 12 
A1A5G C24 N01  SING N N 13 
A1A5G N01 C02  SING N N 14 
A1A5G O23 C21  DOUB N N 15 
A1A5G C08 C09  DOUB Y N 16 
A1A5G C08 C07  SING Y N 17 
A1A5G C02 C21  SING N N 18 
A1A5G C02 C03  SING N N 19 
A1A5G C09 C04  SING Y N 20 
A1A5G C21 O22  SING N N 21 
A1A5G O10 C07  SING N N 22 
A1A5G O10 C11  SING N N 23 
A1A5G C07 C06  DOUB Y N 24 
A1A5G C04 C03  SING N N 25 
A1A5G C04 C05  DOUB Y N 26 
A1A5G C11 C12  SING N N 27 
A1A5G C06 C05  SING Y N 28 
A1A5G C12 C13  SING N N 29 
A1A5G C14 C13  SING N N 30 
A1A5G C14 C15  SING N N 31 
A1A5G C16 C15  SING N N 32 
A1A5G C16 C17  SING N N 33 
A1A5G C20 C15  SING N N 34 
A1A5G C20 C19  SING N N 35 
A1A5G N18 C17  SING N N 36 
A1A5G N18 C19  SING N N 37 
A1A5G C02 H021 SING N N 38 
A1A5G C03 H031 SING N N 39 
A1A5G C03 H032 SING N N 40 
A1A5G C05 H051 SING N N 41 
A1A5G C06 H061 SING N N 42 
A1A5G C08 H081 SING N N 43 
A1A5G C09 H091 SING N N 44 
A1A5G C11 H111 SING N N 45 
A1A5G C11 H112 SING N N 46 
A1A5G C12 H122 SING N N 47 
A1A5G C12 H121 SING N N 48 
A1A5G C13 H132 SING N N 49 
A1A5G C13 H131 SING N N 50 
A1A5G C14 H142 SING N N 51 
A1A5G C14 H141 SING N N 52 
A1A5G C15 H151 SING N N 53 
A1A5G C16 H162 SING N N 54 
A1A5G C16 H161 SING N N 55 
A1A5G C17 H171 SING N N 56 
A1A5G C17 H172 SING N N 57 
A1A5G C19 H191 SING N N 58 
A1A5G C19 H192 SING N N 59 
A1A5G C20 H201 SING N N 60 
A1A5G C20 H202 SING N N 61 
A1A5G C29 H291 SING N N 62 
A1A5G C30 H301 SING N N 63 
A1A5G C31 H311 SING N N 64 
A1A5G C32 H321 SING N N 65 
A1A5G N01 H011 SING N N 66 
A1A5G N18 H181 SING N N 67 
A1A5G O22 H2   SING N N 68 
# 
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 
A1A5G SMILES           ACDLabs              14.52 "O=C(O)C(Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c1nc2ccccc2o1"                                                                                                                                        
A1A5G InChI            InChI                1.06  "InChI=1S/C26H31N3O5/c30-24(25-29-21-6-1-2-7-23(21)34-25)28-22(26(31)32)17-19-8-10-20(11-9-19)33-16-4-3-5-18-12-14-27-15-13-18/h1-2,6-11,18,22,27H,3-5,12-17H2,(H,28,30)(H,31,32)/t22-/m0/s1" 
A1A5G InChIKey         InChI                1.06  MOSZTEGGQVWHKO-QFIPXVFZSA-N                                                                                                                                                                   
A1A5G SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c3oc4ccccc4n3"                                                                                                                                    
A1A5G SMILES           CACTVS               3.385 "OC(=O)[CH](Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c3oc4ccccc4n3"                                                                                                                                     
A1A5G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)nc(o2)C(=O)N[C@@H](Cc3ccc(cc3)OCCCCC4CCNCC4)C(=O)O"                                                                                                                               
A1A5G SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)nc(o2)C(=O)NC(Cc3ccc(cc3)OCCCCC4CCNCC4)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 
A1A5G "SYSTEMATIC NAME" ACDLabs              14.52 "N-(1,3-benzoxazole-2-carbonyl)-O-[4-(piperidin-4-yl)butyl]-L-tyrosine"                           
A1A5G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-(1,3-benzoxazol-2-ylcarbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)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 
A1A5G "Create component" 2024-09-09 RCSB 
A1A5G "Initial release"  2024-10-16 RCSB 
# 
