data_N9K # _chem_comp.id N9K _chem_comp.name "(2~{S})-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-19 _chem_comp.pdbx_modified_date 2023-11-03 _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 195.215 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N9K _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 6TH7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # 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_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_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 N9K C C24 C 0 1 N N N Y N Y -18.251 30.152 -2.127 3.042 0.407 0.041 C24 N9K 1 N9K C26 C26 C 0 1 N N N N N N -20.687 30.877 -1.858 0.709 0.778 0.795 C26 N9K 2 N9K C28 C28 C 0 1 Y N N N N N -22.510 30.716 -0.199 -1.381 -0.575 1.052 C28 N9K 3 N9K CA C25 C 0 1 N N S Y N N -19.618 29.848 -1.498 1.602 0.037 -0.203 C25 N9K 4 N9K C27 C27 C 0 1 Y N N N N N -22.052 30.382 -1.381 -0.738 0.504 0.474 C27 N9K 5 N9K C29 C29 C 0 1 Y N N N N N -23.873 30.217 0.260 -2.707 -0.828 0.759 C29 N9K 6 N9K C30 C30 C 0 1 Y N N N N N -24.604 29.461 -0.523 -3.395 0.004 -0.112 C30 N9K 7 N9K C32 C32 C 0 1 Y N N N N N -24.071 29.073 -1.888 -2.749 1.089 -0.686 C32 N9K 8 N9K C33 C33 C 0 1 Y N N N N N -22.899 29.503 -2.282 -1.420 1.332 -0.398 C33 N9K 9 N9K C35 C35 C 0 1 N N N N N N -18.902 30.969 0.667 1.777 -2.133 -1.262 C35 N9K 10 N9K N N34 N 0 1 N N N Y Y N -19.460 29.840 -0.037 1.433 -1.412 -0.030 N34 N9K 11 N9K O31 O31 O 0 1 N N N N N N -25.860 29.006 -0.109 -4.700 -0.243 -0.402 O31 N9K 12 N9K O O61 O 0 1 N N N Y N Y -18.042 31.049 -2.862 3.729 -0.279 0.760 O61 N9K 13 N9K OXT O1 O 0 1 N Y N Y N Y -17.177 29.251 -1.824 3.563 1.497 -0.545 O1 N9K 14 N9K H1 H1 H 0 1 N N N N N N -20.453 31.835 -1.370 0.928 0.432 1.805 H1 N9K 15 N9K H11 H2 H 0 1 N N N N N N -20.708 31.017 -2.949 0.899 1.849 0.728 H2 N9K 16 N9K H3 H3 H 0 1 N N N N N N -21.920 31.346 0.450 -0.845 -1.223 1.729 H3 N9K 17 N9K HA H4 H 0 1 N N N Y N N -19.951 28.856 -1.839 1.321 0.317 -1.218 H4 N9K 18 N9K H5 H5 H 0 1 N N N N N N -24.241 30.488 1.239 -3.208 -1.674 1.207 H5 N9K 19 N9K H6 H6 H 0 1 N N N N N N -24.659 28.441 -2.537 -3.283 1.739 -1.365 H6 N9K 20 N9K H7 H7 H 0 1 N N N N N N -22.531 29.229 -3.260 -0.917 2.177 -0.845 H7 N9K 21 N9K H8 H8 H 0 1 N N N N N N -18.875 30.753 1.745 2.838 -2.000 -1.476 H8 N9K 22 N9K H9 H9 H 0 1 N N N N N N -17.880 31.158 0.305 1.562 -3.194 -1.134 H9 N9K 23 N9K H10 H10 H 0 1 N N N N N N -19.525 31.858 0.487 1.187 -1.740 -2.090 H10 N9K 24 N9K H H11 H 0 1 N Y N Y Y N -20.372 29.692 0.345 1.977 -1.749 0.751 H11 N9K 25 N9K H13 H13 H 0 1 N N N N N N -26.045 29.335 0.763 -5.324 0.192 0.194 H13 N9K 26 N9K HXT H14 H 0 1 N Y N Y N Y -16.395 29.522 -2.290 4.491 1.694 -0.359 H14 N9K 27 # 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 N9K O C DOUB N N 1 N9K C33 C32 DOUB Y N 2 N9K C33 C27 SING Y N 3 N9K C CA SING N N 4 N9K C32 C30 SING Y N 5 N9K C26 CA SING N N 6 N9K C26 C27 SING N N 7 N9K CA N SING N N 8 N9K C27 C28 DOUB Y N 9 N9K C30 O31 SING N N 10 N9K C30 C29 DOUB Y N 11 N9K C28 C29 SING Y N 12 N9K N C35 SING N N 13 N9K C OXT SING N N 14 N9K C26 H1 SING N N 15 N9K C26 H11 SING N N 16 N9K C28 H3 SING N N 17 N9K CA HA SING N N 18 N9K C29 H5 SING N N 19 N9K C32 H6 SING N N 20 N9K C33 H7 SING N N 21 N9K C35 H8 SING N N 22 N9K C35 H9 SING N N 23 N9K C35 H10 SING N N 24 N9K N H SING N N 25 N9K O31 H13 SING N N 26 N9K OXT HXT SING N N 27 # 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 N9K InChI InChI 1.03 "InChI=1S/C10H13NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-5,9,11-12H,6H2,1H3,(H,13,14)/t9-/m0/s1" N9K InChIKey InChI 1.03 AXDLCFOOGCNDST-VIFPVBQESA-N N9K SMILES_CANONICAL CACTVS 3.385 "CN[C@@H](Cc1ccc(O)cc1)C(O)=O" N9K SMILES CACTVS 3.385 "CN[CH](Cc1ccc(O)cc1)C(O)=O" N9K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN[C@@H](Cc1ccc(cc1)O)C(=O)O" N9K SMILES "OpenEye OEToolkits" 2.0.7 "CNC(Cc1ccc(cc1)O)C(=O)O" # _pdbx_chem_comp_identifier.comp_id N9K _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})-3-(4-hydroxyphenyl)-2-(methylamino)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 N9K "Create component" 2019-11-19 PDBE N9K "Initial release" 2020-03-04 RCSB N9K "Modify backbone" 2023-11-03 PDBE #