data_MP9
# 
_chem_comp.id                                    MP9 
_chem_comp.name                                  "2-AMINO-3-[3-HYDROXY-5-(2-BENZYL-2H-5-TETRAZOLYL)-4-ISOXAZOLYL]-PROPIONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3-[5-(2-BENZYL-2H-TETRAZOL-5-YL)-3-HYDROXYISOXAZOL-4-YL]-L-ALANINE; 2-BN-TET-AMPA" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-13 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        330.299 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MP9 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
MP9 C1   C1   C 0 1 N N N 6.243  24.495 21.191 11.406 -2.954 7.728  C1   MP9 1  
MP9 C2   C2   C 0 1 N N N 6.711  24.757 22.450 10.548 -3.426 6.821  C2   MP9 2  
MP9 O3   O3   O 0 1 N N N 5.963  24.125 23.392 9.234  -2.965 6.925  O3   MP9 3  
MP9 N4   N4   N 0 1 N N N 4.918  23.428 22.730 9.262  -2.052 8.008  N4   MP9 4  
MP9 C5   C5   C 0 1 N N N 5.146  23.615 21.441 10.488 -2.077 8.413  C5   MP9 5  
MP9 C6   C6   C 0 1 N N N 7.836  25.556 22.901 10.883 -4.379 5.753  C6   MP9 6  
MP9 N7   N7   N 0 1 N N N 8.130  25.859 24.186 9.851  -4.729 4.911  N7   MP9 7  
MP9 N8   N8   N 0 1 N N N 9.223  26.597 24.130 10.341 -5.541 4.080  N8   MP9 8  
MP9 N9   N9   N 0 1 N N N 9.550  26.716 22.853 11.637 -5.711 4.433  N9   MP9 9  
MP9 N10  N10  N 0 1 N N N 8.722  26.088 22.052 12.002 -4.952 5.478  N10  MP9 10 
MP9 C11  C11  C 0 1 N N N 10.724 27.472 22.369 11.764 -6.411 3.195  C11  MP9 11 
MP9 C12  C12  C 0 1 Y N N 12.820 29.679 25.503 15.871 -6.360 3.730  C12  MP9 12 
MP9 C13  C13  C 0 1 Y N N 11.871 30.341 24.669 15.289 -5.551 2.828  C13  MP9 13 
MP9 C14  C14  C 0 1 Y N N 11.188 29.620 23.648 13.910 -5.776 2.431  C14  MP9 14 
MP9 C15  C15  C 0 1 Y N N 11.447 28.236 23.455 13.196 -6.788 2.969  C15  MP9 15 
MP9 C16  C16  C 0 1 Y N N 12.395 27.572 24.290 13.842 -7.668 3.943  C16  MP9 16 
MP9 C17  C17  C 0 1 Y N N 13.083 28.293 25.312 15.121 -7.460 4.306  C17  MP9 17 
MP9 O23  O23  O 0 1 N N N 4.441  23.042 20.457 10.924 -1.320 9.429  O23  MP9 18 
MP9 C24  C24  C 0 1 N N N 6.741  24.969 19.858 12.624 -3.615 8.273  C24  MP9 19 
MP9 C25  C25  C 0 1 N N N 7.601  23.945 19.099 12.381 -4.590 9.439  C25  MP9 20 
MP9 C26  C26  C 0 1 N N N 7.241  23.881 17.574 11.447 -5.717 9.048  C26  MP9 21 
MP9 O27  O27  O 0 1 N N N 8.198  24.033 16.772 11.775 -6.794 8.571  O27  MP9 22 
MP9 O28  O28  O 0 1 N N N 6.033  23.697 17.311 10.159 -5.378 9.316  O28  MP9 23 
MP9 N29  N29  N 0 1 N N N 9.081  24.276 19.225 13.619 -5.183 9.940  N29  MP9 24 
MP9 HO23 HO23 H 0 0 N N N 3.546  22.906 20.746 11.867 -1.427 9.636  HO23 MP9 25 
MP9 H111 1H11 H 0 0 N N N 11.432 26.756 21.927 11.384 -5.752 2.408  H111 MP9 26 
MP9 H112 2H11 H 0 0 N N N 10.355 28.212 21.644 11.119 -7.295 3.233  H112 MP9 27 
MP9 H12  H12  H 0 1 N N N 13.337 30.227 26.277 16.911 -6.522 3.469  H12  MP9 28 
MP9 H13  H13  H 0 1 N N N 11.670 31.392 24.812 16.006 -5.265 2.067  H13  MP9 29 
MP9 H14  H14  H 0 1 N N N 10.471 30.127 23.019 13.483 -5.104 1.695  H14  MP9 30 
MP9 H16  H16  H 0 1 N N N 12.593 26.520 24.148 13.275 -8.490 4.366  H16  MP9 31 
MP9 H17  H17  H 0 1 N N N 13.802 27.788 25.940 15.615 -8.102 5.025  H17  MP9 32 
MP9 H241 1H24 H 0 0 N N N 5.865  25.202 19.234 13.140 -4.153 7.469  H241 MP9 33 
MP9 H242 2H24 H 0 0 N N N 7.384  25.840 20.052 13.340 -2.845 8.589  H242 MP9 34 
MP9 H25  H25  H 0 1 N N N 7.388  22.968 19.558 11.920 -4.046 10.273 H25  MP9 35 
MP9 HO28 HO28 H 0 0 N N N 5.912  23.684 16.369 9.535  -6.097 9.080  HO28 MP9 36 
MP9 H291 1H29 H 0 0 N N N 9.486  24.349 18.313 13.606 -6.146 10.196 H291 MP9 37 
MP9 H292 2H29 H 0 0 N N N 9.188  25.145 19.707 14.361 -4.570 10.197 H292 MP9 38 
# 
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 
MP9 C1  C24  SING N N 1  
MP9 C1  C5   SING N N 2  
MP9 C1  C2   DOUB N N 3  
MP9 C2  C6   SING N N 4  
MP9 C2  O3   SING N N 5  
MP9 O3  N4   SING N N 6  
MP9 N4  C5   DOUB N N 7  
MP9 C5  O23  SING N N 8  
MP9 C6  N10  DOUB N N 9  
MP9 C6  N7   SING N N 10 
MP9 N7  N8   DOUB N N 11 
MP9 N8  N9   SING N N 12 
MP9 N9  N10  SING N N 13 
MP9 N9  C11  SING N N 14 
MP9 C11 C15  SING N N 15 
MP9 C11 H111 SING N N 16 
MP9 C11 H112 SING N N 17 
MP9 C12 C13  DOUB Y N 18 
MP9 C12 C17  SING Y N 19 
MP9 C12 H12  SING N N 20 
MP9 C13 C14  SING Y N 21 
MP9 C13 H13  SING N N 22 
MP9 C14 C15  DOUB Y N 23 
MP9 C14 H14  SING N N 24 
MP9 C15 C16  SING Y N 25 
MP9 C16 C17  DOUB Y N 26 
MP9 C16 H16  SING N N 27 
MP9 C17 H17  SING N N 28 
MP9 O23 HO23 SING N N 29 
MP9 C24 C25  SING N N 30 
MP9 C24 H241 SING N N 31 
MP9 C24 H242 SING N N 32 
MP9 C25 C26  SING N N 33 
MP9 C25 N29  SING N N 34 
MP9 C25 H25  SING N N 35 
MP9 C26 O27  DOUB N N 36 
MP9 C26 O28  SING N N 37 
MP9 O28 HO28 SING N N 38 
MP9 N29 H291 SING N N 39 
MP9 N29 H292 SING N N 40 
# 
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 
MP9 SMILES           ACDLabs              10.04 O=C(O)C(N)Cc1c(onc1O)c2nn(nn2)Cc3ccccc3                                                                                                             
MP9 InChI            InChI                1.02b InChI=1/C14H14N6O4/c15-10(14(22)23)6-9-11(24-18-13(9)21)12-16-19-20(17-12)7-8-4-2-1-3-5-8/h1-5,10H,6-7,15H2,(H,18,21)(H,22,23)/t10-/m0/s1/f/h21-22H 
MP9 InChIKey         InChI                1.02b ZNMNDDBPIVAUGG-TZDRCEMEDM                                                                                                                           
MP9 SMILES_CANONICAL CACTVS               3.341 N[C@@H](Cc1c(O)noc1c2nnn(Cc3ccccc3)n2)C(O)=O                                                                                                        
MP9 SMILES           CACTVS               3.341 N[CH](Cc1c(O)noc1c2nnn(Cc3ccccc3)n2)C(O)=O                                                                                                          
MP9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)Cn2nc(nn2)c3c(c(no3)O)C[C@@H](C(=O)O)N                                                                                                    
MP9 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)Cn2nc(nn2)c3c(c(no3)O)CC(C(=O)O)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 
MP9 "SYSTEMATIC NAME" ACDLabs              10.04 3-[5-(2-benzyl-2H-tetrazol-5-yl)-3-hydroxyisoxazol-4-yl]-L-alanine                                    
MP9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[3-hydroxy-5-[2-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]-1,2-oxazol-4-yl]propanoic acid" 
# 
