data_BN1
# 
_chem_comp.id                                    BN1 
_chem_comp.name                                  "(S)-2-AMINO-3-[3-HYDROXY-5-(2-METHYL-2H-TETRAZOL-5-YL)ISOXAZOL-4-YL]PROPIONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-ME-TET-AMPA 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-07-11 
_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                        254.203 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BN1 
_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        ? 
_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 
BN1 O1  O1  O 0 1 N N N -1.078 2.402  0.000 -4.139 1.581  -0.294 O1  BN1 1  
BN1 C1  C1  C 0 1 N N N -1.164 1.581  0.000 -2.871 1.842  0.059  C1  BN1 2  
BN1 O2  O2  O 0 1 N N N -1.917 1.246  0.000 -2.457 2.977  0.030  O2  BN1 3  
BN1 C2  C2  C 0 1 N N N -0.496 1.096  0.000 -1.963 0.719  0.491  C2  BN1 4  
BN1 N1  N1  N 0 1 N N N -0.011 1.764  0.000 -0.838 1.268  1.260  N1  BN1 5  
BN1 C3  C3  C 0 1 N N N 0.171  0.611  0.000 -1.429 -0.009 -0.744 C3  BN1 6  
BN1 C4  C4  C 0 1 Y N N 0.839  0.127  0.000 -0.621 -1.205 -0.311 C4  BN1 7  
BN1 C5  C5  C 0 1 Y N N 0.839  -0.699 0.000 0.719  -1.268 -0.053 C5  BN1 8  
BN1 O3  O3  O 0 1 Y N N 1.623  -0.953 0.000 0.976  -2.541 0.299  O3  BN1 9  
BN1 N2  N2  N 0 1 Y N N 2.108  -0.286 0.000 -0.023 -3.220 0.274  N2  BN1 10 
BN1 C6  C6  C 0 1 Y N N 1.623  0.382  0.000 -1.072 -2.529 -0.086 C6  BN1 11 
BN1 O4  O4  O 0 1 N N N 1.878  1.166  0.000 -2.343 -2.987 -0.213 O4  BN1 12 
BN1 C7  C7  C 0 1 Y N N 0.171  -1.183 0.000 1.692  -0.156 -0.136 C7  BN1 13 
BN1 N3  N3  N 0 1 Y N N -0.614 -0.928 0.000 2.986  -0.220 0.114  N3  BN1 14 
BN1 N4  N4  N 0 1 Y N N -1.099 -1.596 0.000 3.481  0.956  -0.067 N4  BN1 15 
BN1 N5  N5  N 0 1 Y N N -0.614 -2.263 0.000 2.545  1.761  -0.432 N5  BN1 16 
BN1 N6  N6  N 0 1 Y N N 0.171  -2.008 0.000 1.431  1.113  -0.486 N6  BN1 17 
BN1 C8  C8  C 0 1 N N N -1.923 -1.596 0.000 4.889  1.318  0.109  C8  BN1 18 
BN1 H1  H1  H 0 1 N N N -1.494 2.704  0.000 -4.722 2.301  -0.572 H1  BN1 19 
BN1 H2  H2  H 0 1 N N N -0.840 0.624  0.000 -2.521 0.019  1.113  H2  BN1 20 
BN1 H3  H3  H 0 1 N N N -0.232 2.258  0.000 -0.353 1.907  0.649  H3  BN1 21 
BN1 H4  H4  H 0 1 N N N 0.527  1.707  0.000 -1.238 1.823  2.002  H4  BN1 22 
BN1 H5  H5  H 0 1 N N N -0.172 0.139  0.000 -0.797 0.667  -1.320 H5  BN1 23 
BN1 H6  H6  H 0 1 N N N 0.514  1.084  0.000 -2.265 -0.339 -1.361 H6  BN1 24 
BN1 H7  H7  H 0 1 N N N 2.381  1.273  0.000 -2.770 -2.871 0.647  H7  BN1 25 
BN1 H8  H8  H 0 1 N N N -1.923 -2.180 0.000 5.517  0.453  -0.106 H8  BN1 26 
BN1 H9  H9  H 0 1 N N N -1.923 -1.012 0.000 5.143  2.130  -0.573 H9  BN1 27 
BN1 H10 H10 H 0 1 N N N -2.507 -1.596 0.000 5.056  1.641  1.136  H10 BN1 28 
# 
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 
BN1 O1 C1  SING N N 1  
BN1 O1 H1  SING N N 2  
BN1 C1 O2  DOUB N N 3  
BN1 C1 C2  SING N N 4  
BN1 C2 N1  SING N N 5  
BN1 C2 C3  SING N N 6  
BN1 C2 H2  SING N N 7  
BN1 N1 H3  SING N N 8  
BN1 N1 H4  SING N N 9  
BN1 C3 C4  SING N N 10 
BN1 C3 H5  SING N N 11 
BN1 C3 H6  SING N N 12 
BN1 C4 C5  DOUB Y N 13 
BN1 C4 C6  SING Y N 14 
BN1 C5 O3  SING Y N 15 
BN1 C5 C7  SING N N 16 
BN1 O3 N2  SING Y N 17 
BN1 N2 C6  DOUB Y N 18 
BN1 C6 O4  SING N N 19 
BN1 O4 H7  SING N N 20 
BN1 C7 N3  DOUB Y N 21 
BN1 C7 N6  SING Y N 22 
BN1 N3 N4  SING Y N 23 
BN1 N4 N5  SING Y N 24 
BN1 N4 C8  SING N N 25 
BN1 N5 N6  DOUB Y N 26 
BN1 C8 H8  SING N N 27 
BN1 C8 H9  SING N N 28 
BN1 C8 H10 SING N N 29 
# 
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 
BN1 SMILES           ACDLabs              10.04 O=C(O)C(N)Cc1c(onc1O)c2nn(nn2)C                                                                                 
BN1 InChI            InChI                1.02b InChI=1/C8H10N6O4/c1-14-11-6(10-13-14)5-3(7(15)12-18-5)2-4(9)8(16)17/h4H,2,9H2,1H3,(H,12,15)(H,16,17)/f/h15-16H 
BN1 InChIKey         InChI                1.02b YXLQKZHKWIKJKC-LUXCBXFACD                                                                                       
BN1 SMILES_CANONICAL CACTVS               3.341 Cn1nnc(n1)c2onc(O)c2CC(N)C(O)=O                                                                                 
BN1 SMILES           CACTVS               3.341 Cn1nnc(n1)c2onc(O)c2CC(N)C(O)=O                                                                                 
BN1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1nc(nn1)c2c(c(no2)O)CC(C(=O)O)N                                                                               
BN1 SMILES           "OpenEye OEToolkits" 1.5.0 Cn1nc(nn1)c2c(c(no2)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 
BN1 "SYSTEMATIC NAME" ACDLabs              10.04 3-[3-hydroxy-5-(2-methyl-2H-tetrazol-5-yl)isoxazol-4-yl]alanine                          
BN1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-amino-3-[3-hydroxy-5-(2-methyl-1,2,3,4-tetrazol-5-yl)-1,2-oxazol-4-yl]propanoic acid" 
# 
