data_96Z
# 
_chem_comp.id                                    96Z 
_chem_comp.name                                  "(2~{S})-2-azanyl-3-(2,6-dihydroazulen-1-yl)propanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-04-26 
_chem_comp.pdbx_modified_date                    2019-01-11 
_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                        217.264 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     96Z 
_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        5NSF 
_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 
96Z C11  C1  C 0 1 N N N -8.135  17.481 -13.821 1.072  0.193  -0.161 C11  96Z 1  
96Z C14  C2  C 0 1 N N N -5.715  18.198 -15.563 3.560  -1.835 -0.175 C14  96Z 2  
96Z C1   C3  C 0 1 N N S -10.680 15.139 -12.547 -2.254 0.100  0.424  C1   96Z 3  
96Z C10  C4  C 0 1 N N N -7.277  18.272 -12.955 2.230  1.066  0.173  C10  96Z 4  
96Z C12  C5  C 0 1 N N N -7.860  17.117 -15.236 1.078  -1.278 -0.002 C12  96Z 5  
96Z C13  C6  C 0 1 N N N -6.777  17.469 -15.929 2.117  -2.037 -0.090 C13  96Z 6  
96Z C15  C7  C 0 1 N N N -5.353  18.819 -14.427 4.113  -0.484 -0.176 C15  96Z 7  
96Z C16  C8  C 0 1 N N N -5.975  18.894 -13.248 3.638  0.714  -0.120 C16  96Z 8  
96Z C3   C9  C 0 1 N N N -12.078 14.613 -12.766 -3.638 -0.258 -0.052 C3   96Z 9  
96Z C6   C10 C 0 1 N N N -10.444 16.325 -13.482 -1.378 0.458  -0.779 C6   96Z 10 
96Z C7   C11 C 0 1 N N N -9.241  17.135 -13.043 -0.032 0.934  -0.295 C7   96Z 11 
96Z C8   C12 C 0 1 N N N -9.075  17.695 -11.771 0.326  2.339  0.131  C8   96Z 12 
96Z C9   C13 C 0 1 N N N -7.865  18.396 -11.706 1.803  2.301  0.451  C9   96Z 13 
96Z N17  N1  N 0 1 N N N -9.695  14.076 -12.837 -1.668 -1.046 1.132  N17  96Z 14 
96Z O4   O1  O 0 1 N N N -13.021 15.446 -12.943 -3.959 -1.418 -0.158 O4   96Z 15 
96Z O5   O2  O 0 1 N N N -12.248 13.367 -12.706 -4.514 0.712  -0.359 O5   96Z 16 
96Z H14  H1  H 0 1 N N N -4.871  17.519 -15.754 4.012  -2.369 0.661  H14  96Z 17 
96Z H2   H2  H 0 1 N N N -5.706  19.011 -16.304 3.902  -2.325 -1.087 H2   96Z 18 
96Z H1   H3  H 0 1 N N N -10.574 15.473 -11.504 -2.311 0.954  1.099  H1   96Z 19 
96Z H12  H4  H 0 1 N N N -8.600  16.517 -15.745 0.132  -1.757 0.206  H12  96Z 20 
96Z H13  H5  H 0 1 N N N -6.752  17.109 -16.947 1.854  -3.084 -0.104 H13  96Z 21 
96Z H15  H6  H 0 1 N N N -4.408  19.340 -14.476 5.192  -0.488 -0.239 H15  96Z 22 
96Z H16  H7  H 0 1 N N N -5.491  19.448 -12.457 4.323  1.528  -0.303 H16  96Z 23 
96Z H62  H8  H 0 1 N N N -11.334 16.971 -13.474 -1.247 -0.421 -1.408 H62  96Z 24 
96Z H61  H9  H 0 1 N N N -10.272 15.950 -14.502 -1.857 1.250  -1.355 H61  96Z 25 
96Z H8   H10 H 0 1 N N N -9.906  18.386 -11.567 0.135  3.040  -0.682 H8   96Z 26 
96Z H3   H11 H 0 1 N N N -9.071  16.893 -11.018 -0.244 2.622  1.015  H3   96Z 27 
96Z H9   H12 H 0 1 N N N -7.469  18.927 -10.853 2.399  3.116  0.833  H9   96Z 28 
96Z H172 H13 H 0 0 N N N -9.850  13.301 -12.225 -2.192 -1.262 1.966  H172 96Z 29 
96Z H171 H14 H 0 0 N N N -9.797  13.777 -13.786 -1.604 -1.851 0.527  H171 96Z 30 
96Z H5   H16 H 0 1 N N N -13.171 13.167 -12.812 -5.390 0.434  -0.660 H5   96Z 31 
# 
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 
96Z C13 C14  SING N N 1  
96Z C13 C12  DOUB N N 2  
96Z C14 C15  SING N N 3  
96Z C12 C11  SING N N 4  
96Z C15 C16  DOUB N N 5  
96Z C11 C7   DOUB N N 6  
96Z C11 C10  SING N N 7  
96Z C6  C7   SING N N 8  
96Z C6  C1   SING N N 9  
96Z C16 C10  SING N N 10 
96Z C7  C8   SING N N 11 
96Z C10 C9   DOUB N N 12 
96Z O4  C3   DOUB N N 13 
96Z N17 C1   SING N N 14 
96Z C3  O5   SING N N 15 
96Z C3  C1   SING N N 16 
96Z C8  C9   SING N N 17 
96Z C14 H14  SING N N 18 
96Z C14 H2   SING N N 19 
96Z C1  H1   SING N N 20 
96Z C12 H12  SING N N 21 
96Z C13 H13  SING N N 22 
96Z C15 H15  SING N N 23 
96Z C16 H16  SING N N 24 
96Z C6  H62  SING N N 25 
96Z C6  H61  SING N N 26 
96Z C8  H8   SING N N 27 
96Z C8  H3   SING N N 28 
96Z C9  H9   SING N N 29 
96Z N17 H172 SING N N 30 
96Z N17 H171 SING N N 31 
96Z O5  H5   SING N N 32 
# 
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 
96Z InChI            InChI                1.03  "InChI=1S/C13H15NO2/c14-12(13(15)16)8-10-7-6-9-4-2-1-3-5-11(9)10/h2-6,12H,1,7-8,14H2,(H,15,16)/t12-/m0/s1" 
96Z InChIKey         InChI                1.03  HICXVJKDDWMICV-LBPRGKRZSA-N                                                                                
96Z SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CC1=C2C=CCC=CC2=CC1)C(O)=O"                                                                       
96Z SMILES           CACTVS               3.385 "N[CH](CC1=C2C=CCC=CC2=CC1)C(O)=O"                                                                         
96Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1C=CC2=CCC(=C2C=C1)C[C@@H](C(=O)O)N"                                                                     
96Z SMILES           "OpenEye OEToolkits" 2.0.6 "C1C=CC2=CCC(=C2C=C1)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 
96Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-3-(2,6-dihydroazulen-1-yl)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 
96Z "Create component" 2017-04-26 EBI  
96Z "Initial release"  2019-01-16 RCSB 
# 
