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 #