data_96Z # _chem_comp.id 96Z _chem_comp.name "beta-(1-azulenyl)-L-alanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2~{S})-2-azanyl-3-(2,6-dihydroazulen-1-yl)propanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-26 _chem_comp.pdbx_modified_date 2026-02-03 _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 215.248 _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 _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 Y N N N N N -8.135 17.481 -13.821 1.125 0.054 0.297 C11 96Z 1 96Z C14 C2 C 0 1 Y N N N N N -5.715 18.198 -15.563 3.545 -1.818 -0.274 C14 96Z 2 96Z C1 C3 C 0 1 N N S N N N -10.680 15.139 -12.547 -2.130 0.038 -0.415 C1 96Z 3 96Z C10 C4 C 0 1 Y N N N N N -7.277 18.272 -12.955 2.243 0.991 0.036 C10 96Z 4 96Z C12 C5 C 0 1 Y N N N N N -7.860 17.117 -15.236 1.152 -1.343 0.283 C12 96Z 5 96Z C13 C6 C 0 1 Y N N N N N -6.777 17.469 -15.929 2.238 -2.164 0.027 C13 96Z 6 96Z C15 C7 C 0 1 Y N N N N N -5.353 18.819 -14.427 4.136 -0.573 -0.411 C15 96Z 7 96Z C16 C8 C 0 1 Y N N N N N -5.975 18.894 -13.248 3.570 0.684 -0.277 C16 96Z 8 96Z C3 C9 C 0 1 N N N N N N -12.078 14.613 -12.766 -3.462 -0.589 -0.093 C3 96Z 9 96Z C6 C10 C 0 1 N N N N N N -10.444 16.325 -13.482 -1.376 0.328 0.885 C6 96Z 10 96Z C7 C11 C 0 1 Y N N N N N -9.241 17.135 -13.043 0.004 0.841 0.561 C7 96Z 11 96Z C8 C12 C 0 1 Y N N N N N -9.075 17.695 -11.771 0.374 2.171 0.476 C8 96Z 12 96Z C9 C13 C 0 1 Y N N N N N -7.865 18.396 -11.706 1.717 2.277 0.161 C9 96Z 13 96Z N17 N1 N 0 1 N N N N N N -9.695 14.076 -12.837 -2.343 1.293 -1.148 N17 96Z 14 96Z O4 O1 O 0 1 N N N N N N -13.021 15.446 -12.943 -4.465 0.086 -0.101 O4 96Z 15 96Z O5 O2 O 0 1 N N N N N N -12.248 13.367 -12.706 -3.535 -1.896 0.202 O5 96Z 16 96Z H14 H1 H 0 1 N N N N N N -4.990 18.312 -16.355 4.210 -2.655 -0.430 H14 96Z 17 96Z H1 H3 H 0 1 N N N N N N -10.574 15.473 -11.504 -1.545 -0.646 -1.029 H1 96Z 18 96Z H12 H4 H 0 1 N N N N N N -8.600 16.517 -15.745 0.218 -1.841 0.498 H12 96Z 19 96Z H13 H5 H 0 1 N N N N N N -6.752 17.109 -16.947 2.038 -3.225 0.069 H13 96Z 20 96Z H15 H6 H 0 1 N N N N N N -4.408 19.340 -14.476 5.188 -0.585 -0.658 H15 96Z 21 96Z H16 H7 H 0 1 N N N N N N -5.491 19.448 -12.457 4.232 1.524 -0.431 H16 96Z 22 96Z H62 H8 H 0 1 N N N N N N -11.334 16.971 -13.474 -1.917 1.080 1.459 H62 96Z 23 96Z H61 H9 H 0 1 N N N N N N -10.272 15.950 -14.502 -1.295 -0.587 1.470 H61 96Z 24 96Z H8 H10 H 0 1 N N N N N N -9.779 17.600 -10.957 -0.291 3.007 0.633 H8 96Z 25 96Z H9 H12 H 0 1 N N N N N N -7.469 18.927 -10.853 2.265 3.199 0.034 H9 96Z 26 96Z H172 H13 H 0 0 N N N N N N -9.850 13.301 -12.225 -2.782 1.121 -2.040 H172 96Z 27 96Z H171 H14 H 0 0 N N N N N N -9.797 13.777 -13.786 -2.883 1.945 -0.599 H171 96Z 28 96Z H5 H16 H 0 1 N N N N N N -13.171 13.167 -12.812 -4.411 -2.253 0.402 H5 96Z 29 # 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 DOUB Y N 1 96Z C13 C12 SING Y N 2 96Z C14 C15 SING Y N 3 96Z C12 C11 DOUB Y N 4 96Z C15 C16 DOUB Y N 5 96Z C11 C7 SING Y N 6 96Z C11 C10 SING Y N 7 96Z C6 C7 SING N N 8 96Z C6 C1 SING N N 9 96Z C16 C10 SING Y N 10 96Z C7 C8 DOUB Y N 11 96Z C10 C9 DOUB Y 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 Y N 17 96Z C14 H14 SING N N 18 96Z C1 H1 SING N N 19 96Z C12 H12 SING N N 20 96Z C13 H13 SING N N 21 96Z C15 H15 SING N N 22 96Z C16 H16 SING N N 23 96Z C6 H62 SING N N 24 96Z C6 H61 SING N N 25 96Z C8 H8 SING N N 26 96Z C9 H9 SING N N 27 96Z N17 H172 SING N N 28 96Z N17 H171 SING N N 29 96Z O5 H5 SING N N 30 # 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 1.06 "InChI=1S/C13H13NO2/c14-12(13(15)16)8-10-7-6-9-4-2-1-3-5-11(9)10/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1" 96Z InChIKey InChI 1.06 OFJOITXZODXNIG-LBPRGKRZSA-N 96Z SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1ccc2cccccc12)C(O)=O" 96Z SMILES CACTVS 3.385 "N[CH](Cc1ccc2cccccc12)C(O)=O" 96Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc-2ccc(c2cc1)C[C@@H](C(=O)O)N" 96Z SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc-2ccc(c2cc1)CC(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id 96Z _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-azanyl-3-azulen-1-yl-propanoic acid" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 96Z _pdbx_chem_comp_synonyms.name "(2~{S})-2-azanyl-3-(2,6-dihydroazulen-1-yl)propanoic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? # 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 96Z "Modify name" 2026-02-03 PDBE 96Z "Modify formula" 2026-02-03 PDBE 96Z "Modify synonyms" 2026-02-03 PDBE #