data_32Q
# 
_chem_comp.id                                    32Q 
_chem_comp.name                                  "(2S)-2-[4-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H27 N2 O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-05-29 
_chem_comp.pdbx_modified_date                    2014-09-19 
_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                        390.413 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     32Q 
_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        4QHP 
_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 
32Q P11  P11  P 0 1 N N N 9.513  44.083 -4.218 -1.178 0.839  -0.103 P11  32Q 1  
32Q C1   C1   C 0 1 N N N 12.015 43.711 -3.107 -3.866 1.244  -0.467 C1   32Q 2  
32Q C3   C3   C 0 1 N N R 11.255 44.426 -4.215 -2.591 1.989  -0.066 C3   32Q 3  
32Q C6   C6   C 0 1 N N N 13.540 43.944 -3.102 -4.116 0.097  0.515  C6   32Q 4  
32Q C8   C8   C 0 1 Y N N 14.469 42.769 -3.046 -5.372 -0.637 0.120  C8   32Q 5  
32Q N10  N10  N 0 1 N N N 11.410 45.955 -4.139 -2.351 3.090  -1.009 N10  32Q 6  
32Q C11  C11  C 0 1 N N N 9.258  42.318 -4.373 0.341  1.727  0.375  C11  32Q 7  
32Q O12  O12  O 0 1 N N N 8.903  44.929 -5.316 -1.021 0.293  -1.470 O12  32Q 8  
32Q C13  C13  C 0 1 N N S 8.032  41.731 -3.644 1.545  0.795  0.224  C13  32Q 9  
32Q O13  O13  O 0 1 N N N 8.963  44.533 -2.918 -1.441 -0.368 0.930  O13  32Q 10 
32Q C15  C15  C 0 1 N N N 8.152  40.168 -3.445 1.556  -0.199 1.356  C15  32Q 11 
32Q C16  C16  C 0 1 N N N 6.791  41.944 -4.428 2.834  1.619  0.257  C16  32Q 12 
32Q C17  C17  C 0 1 Y N N 14.461 41.751 -4.015 -5.301 -1.707 -0.753 C17  32Q 13 
32Q C18  C18  C 0 1 Y N N 5.463  41.874 -3.726 4.012  0.719  -0.014 C18  32Q 14 
32Q C19  C19  C 0 1 Y N N 15.367 40.645 -3.989 -6.453 -2.380 -1.115 C19  32Q 15 
32Q C20  C20  C 0 1 Y N N 16.308 40.558 -2.962 -7.675 -1.984 -0.604 C20  32Q 16 
32Q C21  C21  C 0 1 Y N N 16.344 41.569 -1.986 -7.745 -0.915 0.269  C21  32Q 17 
32Q C22  C22  C 0 1 Y N N 15.434 42.653 -2.029 -6.593 -0.244 0.635  C22  32Q 18 
32Q C23  C23  C 0 1 N N N 1.557  41.757 -1.665 7.352  -1.832 -0.782 C23  32Q 19 
32Q O23  O23  O 0 1 N N N 7.179  39.431 -3.755 0.689  -0.166 2.197  O23  32Q 20 
32Q O24  O24  O 0 1 N N N 9.256  39.787 -2.999 2.528  -1.122 1.430  O24  32Q 21 
32Q N24  N24  N 0 1 N N N 0.378  41.637 -2.497 8.589  -1.042 -0.751 N24  32Q 22 
32Q C36  C36  C 0 1 Y N N 5.340  42.004 -2.337 4.446  0.519  -1.311 C36  32Q 23 
32Q C37  C37  C 0 1 Y N N 4.088  41.965 -1.708 5.527  -0.306 -1.560 C37  32Q 24 
32Q C38  C38  C 0 1 Y N N 2.894  41.792 -2.435 6.174  -0.932 -0.511 C38  32Q 25 
32Q C39  C39  C 0 1 Y N N 3.022  41.663 -3.809 5.740  -0.732 0.786  C39  32Q 26 
32Q C40  C40  C 0 1 Y N N 4.274  41.704 -4.424 4.663  0.097  1.035  C40  32Q 27 
32Q H11  H11  H 0 1 N N N 11.615 44.056 -2.142 -4.711 1.932  -0.445 H11  32Q 28 
32Q H12  H12  H 0 1 N N N 11.836 42.631 -3.213 -3.751 0.842  -1.474 H12  32Q 29 
32Q H31  H31  H 0 1 N N N 11.636 44.081 -5.188 -2.707 2.391  0.940  H31  32Q 30 
32Q H61  H61  H 0 1 N N N 13.781 44.498 -4.021 -3.271 -0.591 0.493  H61  32Q 31 
32Q H62  H62  H 0 1 N N N 13.764 44.571 -2.226 -4.232 0.499  1.521  H62  32Q 32 
32Q H101 H101 H 0 0 N N N 12.381 46.192 -4.135 -2.241 2.743  -1.950 H101 32Q 33 
32Q H102 H102 H 0 0 N N N 10.968 46.375 -4.932 -3.091 3.775  -0.960 H102 32Q 34 
32Q H111 H111 H 0 0 N N N 9.151  42.089 -5.444 0.471  2.596  -0.270 H111 32Q 35 
32Q H112 H112 H 0 0 N N N 10.153 41.815 -3.978 0.261  2.052  1.412  H112 32Q 36 
32Q H131 H131 H 0 0 N N N 7.938  42.206 -2.656 1.477  0.264  -0.725 H131 32Q 37 
32Q H132 H132 H 0 0 N N N 8.354  45.248 -3.062 -1.553 -0.083 1.847  H132 32Q 38 
32Q H161 H161 H 0 0 N N N 6.864  42.944 -4.881 2.788  2.396  -0.506 H161 32Q 39 
32Q H162 H162 H 0 0 N N N 6.776  41.182 -5.221 2.947  2.079  1.238  H162 32Q 40 
32Q H171 H171 H 0 0 N N N 13.738 41.807 -4.815 -4.347 -2.016 -1.152 H171 32Q 41 
32Q H191 H191 H 0 0 N N N 15.324 39.885 -4.756 -6.398 -3.216 -1.797 H191 32Q 42 
32Q H201 H201 H 0 0 N N N 16.997 39.728 -2.918 -8.575 -2.510 -0.887 H201 32Q 43 
32Q H211 H211 H 0 0 N N N 17.075 41.518 -1.193 -8.700 -0.606 0.669  H211 32Q 44 
32Q H221 H221 H 0 0 N N N 15.482 43.411 -1.261 -6.647 0.589  1.320  H221 32Q 45 
32Q H231 H231 H 0 0 N N N 1.472  42.687 -1.084 7.239  -2.293 -1.763 H231 32Q 46 
32Q H232 H232 H 0 0 N N N 1.580  40.898 -0.979 7.398  -2.609 -0.019 H232 32Q 47 
32Q H3   H3   H 0 1 N N N 9.258  38.840 -2.925 2.493  -1.738 2.174  H3   32Q 48 
32Q H241 H241 H 0 0 N N N -0.438 41.622 -1.919 8.685  -0.553 0.126  H241 32Q 49 
32Q H242 H242 H 0 0 N N N 0.330  42.417 -3.121 9.394  -1.624 -0.930 H242 32Q 50 
32Q H361 H361 H 0 0 N N N 6.229  42.137 -1.738 3.940  1.008  -2.131 H361 32Q 51 
32Q H371 H371 H 0 0 N N N 4.037  42.071 -0.634 5.865  -0.463 -2.573 H371 32Q 52 
32Q H391 H391 H 0 0 N N N 2.138  41.528 -4.414 6.246  -1.221 1.606  H391 32Q 53 
32Q H401 H401 H 0 0 N N N 4.321  41.598 -5.498 4.327  0.257  2.049  H401 32Q 54 
# 
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 
32Q P11 C3   SING N N 1  
32Q P11 C11  SING N N 2  
32Q P11 O12  DOUB N N 3  
32Q P11 O13  SING N N 4  
32Q C1  C3   SING N N 5  
32Q C1  C6   SING N N 6  
32Q C3  N10  SING N N 7  
32Q C6  C8   SING N N 8  
32Q C8  C17  DOUB Y N 9  
32Q C8  C22  SING Y N 10 
32Q C11 C13  SING N N 11 
32Q C13 C15  SING N N 12 
32Q C13 C16  SING N N 13 
32Q C15 O23  DOUB N N 14 
32Q C15 O24  SING N N 15 
32Q C16 C18  SING N N 16 
32Q C17 C19  SING Y N 17 
32Q C18 C36  DOUB Y N 18 
32Q C18 C40  SING Y N 19 
32Q C19 C20  DOUB Y N 20 
32Q C20 C21  SING Y N 21 
32Q C21 C22  DOUB Y N 22 
32Q C23 N24  SING N N 23 
32Q C23 C38  SING N N 24 
32Q C36 C37  SING Y N 25 
32Q C37 C38  DOUB Y N 26 
32Q C38 C39  SING Y N 27 
32Q C39 C40  DOUB Y N 28 
32Q C1  H11  SING N N 29 
32Q C1  H12  SING N N 30 
32Q C3  H31  SING N N 31 
32Q C6  H61  SING N N 32 
32Q C6  H62  SING N N 33 
32Q N10 H101 SING N N 34 
32Q N10 H102 SING N N 35 
32Q C11 H111 SING N N 36 
32Q C11 H112 SING N N 37 
32Q C13 H131 SING N N 38 
32Q O13 H132 SING N N 39 
32Q C16 H161 SING N N 40 
32Q C16 H162 SING N N 41 
32Q C17 H171 SING N N 42 
32Q C19 H191 SING N N 43 
32Q C20 H201 SING N N 44 
32Q C21 H211 SING N N 45 
32Q C22 H221 SING N N 46 
32Q C23 H231 SING N N 47 
32Q C23 H232 SING N N 48 
32Q O24 H3   SING N N 49 
32Q N24 H241 SING N N 50 
32Q N24 H242 SING N N 51 
32Q C36 H361 SING N N 52 
32Q C37 H371 SING N N 53 
32Q C39 H391 SING N N 54 
32Q C40 H401 SING N N 55 
# 
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 
32Q SMILES           ACDLabs              12.01 "O=C(O)C(Cc1ccc(cc1)CN)CP(=O)(O)C(N)CCc2ccccc2"                                                                                                                   
32Q InChI            InChI                1.03  "InChI=1S/C20H27N2O4P/c21-13-17-8-6-16(7-9-17)12-18(20(23)24)14-27(25,26)19(22)11-10-15-4-2-1-3-5-15/h1-9,18-19H,10-14,21-22H2,(H,23,24)(H,25,26)/t18-,19-/m1/s1" 
32Q InChIKey         InChI                1.03  XZFPYKBNMOQQLL-RTBURBONSA-N                                                                                                                                       
32Q SMILES_CANONICAL CACTVS               3.385 "NCc1ccc(C[C@H](C[P](O)(=O)[C@@H](N)CCc2ccccc2)C(O)=O)cc1"                                                                                                        
32Q SMILES           CACTVS               3.385 "NCc1ccc(C[CH](C[P](O)(=O)[CH](N)CCc2ccccc2)C(O)=O)cc1"                                                                                                           
32Q SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC[C@H](N)P(=O)(C[C@@H](Cc2ccc(cc2)CN)C(=O)O)O"                                                                                                        
32Q SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCC(N)P(=O)(CC(Cc2ccc(cc2)CN)C(=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 
32Q "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2-[4-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid"        
32Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[4-(aminomethyl)phenyl]methyl]-3-[[(1R)-1-azanyl-3-phenyl-propyl]-oxidanyl-phosphoryl]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 
32Q "Create component" 2014-05-29 RCSB 
32Q "Initial release"  2014-09-24 RCSB 
# 
