data_N9A # _chem_comp.id N9A _chem_comp.name "(3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(3-ethylphenyl)pyrazolidine-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H21 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-08 _chem_comp.pdbx_modified_date 2020-05-08 _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 307.345 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N9A _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 6OVD _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 N9A C18 C1 C 0 1 N N N -19.393 15.716 -10.010 -3.743 2.082 -0.584 C18 N9A 1 N9A C13 C2 C 0 1 Y N N -16.234 20.749 -13.605 3.761 0.952 0.140 C13 N9A 2 N9A C21 C3 C 0 1 N N N -14.904 21.432 -13.299 5.209 0.587 -0.068 C21 N9A 3 N9A C22 C4 C 0 1 N N N -14.009 21.370 -14.534 5.624 0.940 -1.497 C22 N9A 4 N9A C02 C5 C 0 1 N N R -20.393 16.646 -10.687 -2.927 1.182 0.307 C02 N9A 5 N9A C03 C6 C 0 1 N N N -19.650 17.931 -11.028 -1.610 0.832 -0.391 C03 N9A 6 N9A C04 C7 C 0 1 N N S -20.560 18.969 -11.377 -0.841 -0.186 0.454 C04 N9A 7 N9A C05 C8 C 0 1 N N N -21.321 19.498 -10.115 -1.597 -1.539 0.513 C05 N9A 8 N9A C06 C9 C 0 1 N N S -21.018 20.822 -10.040 -0.457 -2.549 0.770 C06 N9A 9 N9A C09 C10 C 0 1 Y N N -18.690 20.117 -12.861 1.438 0.365 0.062 C09 N9A 10 N9A C10 C11 C 0 1 Y N N -18.903 19.389 -14.188 1.104 1.632 0.524 C10 N9A 11 N9A C11 C12 C 0 1 Y N N -17.781 19.342 -15.221 2.099 2.553 0.786 C11 N9A 12 N9A C12 C13 C 0 1 Y N N -16.445 20.022 -14.932 3.426 2.214 0.595 C12 N9A 13 N9A C14 C14 C 0 1 Y N N -17.355 20.794 -12.572 2.772 0.028 -0.130 C14 N9A 14 N9A C15 C15 C 0 1 N N N -20.831 21.481 -8.673 -0.688 -3.806 -0.029 C15 N9A 15 N9A N01 N1 N 0 1 N N N -20.888 16.026 -11.903 -2.642 1.871 1.572 N01 N9A 16 N9A N07 N2 N 0 1 N N N -20.187 21.228 -11.190 0.783 -1.883 0.324 N07 N9A 17 N9A N08 N3 N 0 1 N N N -19.749 20.162 -11.869 0.434 -0.568 -0.209 N08 N9A 18 N9A O16 O1 O 0 1 N N N -21.593 21.169 -7.719 -1.552 -4.733 0.413 O16 N9A 19 N9A O17 O2 O 0 1 N N N -19.922 22.337 -8.498 -0.094 -3.979 -1.067 O17 N9A 20 N9A O19 O3 O 0 1 N N N -18.823 16.081 -8.949 -4.456 1.560 -1.594 O19 N9A 21 N9A O20 O4 O 0 1 N N N -19.135 14.591 -10.510 -3.760 3.274 -0.385 O20 N9A 22 N9A H1 H1 H 0 1 N N N -14.411 20.917 -12.461 5.828 1.140 0.638 H1 N9A 23 N9A H2 H2 H 0 1 N N N -15.084 22.483 -13.028 5.341 -0.483 0.095 H2 N9A 24 N9A H3 H3 H 0 1 N N N -13.049 21.862 -14.317 5.492 2.010 -1.660 H3 N9A 25 N9A H4 H4 H 0 1 N N N -13.830 20.319 -14.804 6.671 0.676 -1.647 H4 N9A 26 N9A H5 H5 H 0 1 N N N -14.503 21.885 -15.371 5.005 0.386 -2.203 H5 N9A 27 N9A H6 H6 H 0 1 N N N -21.221 16.867 -9.997 -3.485 0.268 0.509 H6 N9A 28 N9A H7 H7 H 0 1 N N N -18.976 17.743 -11.877 -1.821 0.405 -1.371 H7 N9A 29 N9A H8 H8 H 0 1 N N N -19.060 18.248 -10.155 -1.010 1.734 -0.508 H8 N9A 30 N9A H9 H9 H 0 1 N N N -21.280 18.648 -12.144 -0.660 0.201 1.456 H9 N9A 31 N9A H10 H10 H 0 1 N N N -22.406 19.357 -10.232 -2.313 -1.546 1.335 H10 N9A 32 N9A H11 H11 H 0 1 N N N -20.979 18.973 -9.211 -2.093 -1.747 -0.435 H11 N9A 33 N9A H12 H12 H 0 1 N N N -21.979 21.271 -10.331 -0.397 -2.786 1.832 H12 N9A 34 N9A H13 H13 H 0 1 N N N -19.848 18.908 -14.394 0.068 1.897 0.674 H13 N9A 35 N9A H14 H14 H 0 1 N N N -17.932 18.827 -16.158 1.841 3.540 1.141 H14 N9A 36 N9A H15 H15 H 0 1 N N N -15.651 19.989 -15.664 4.202 2.936 0.801 H15 N9A 37 N9A H16 H16 H 0 1 N N N -17.203 21.307 -11.634 3.034 -0.956 -0.489 H16 N9A 38 N9A H17 H17 H 0 1 N N N -21.375 15.183 -11.674 -2.193 2.760 1.407 H17 N9A 39 N9A H18 H18 H 0 1 N N N -21.511 16.655 -12.368 -3.482 1.987 2.118 H18 N9A 40 N9A H20 H20 H 0 1 N N N -19.401 21.749 -10.857 1.263 -2.439 -0.369 H20 N9A 41 N9A H22 H22 H 0 1 N N N -21.352 21.664 -6.945 -1.666 -5.523 -0.134 H22 N9A 42 N9A H23 H23 H 0 1 N N N -18.232 15.398 -8.655 -4.964 2.178 -2.138 H23 N9A 43 # # 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 N9A C11 C12 DOUB Y N 1 N9A C11 C10 SING Y N 2 N9A C12 C13 SING Y N 3 N9A C22 C21 SING N N 4 N9A C10 C09 DOUB Y N 5 N9A C13 C21 SING N N 6 N9A C13 C14 DOUB Y N 7 N9A C09 C14 SING Y N 8 N9A C09 N08 SING N N 9 N9A N01 C02 SING N N 10 N9A N08 C04 SING N N 11 N9A N08 N07 SING N N 12 N9A C04 C03 SING N N 13 N9A C04 C05 SING N N 14 N9A N07 C06 SING N N 15 N9A C03 C02 SING N N 16 N9A C02 C18 SING N N 17 N9A O20 C18 DOUB N N 18 N9A C05 C06 SING N N 19 N9A C06 C15 SING N N 20 N9A C18 O19 SING N N 21 N9A C15 O17 DOUB N N 22 N9A C15 O16 SING N N 23 N9A C21 H1 SING N N 24 N9A C21 H2 SING N N 25 N9A C22 H3 SING N N 26 N9A C22 H4 SING N N 27 N9A C22 H5 SING N N 28 N9A C02 H6 SING N N 29 N9A C03 H7 SING N N 30 N9A C03 H8 SING N N 31 N9A C04 H9 SING N N 32 N9A C05 H10 SING N N 33 N9A C05 H11 SING N N 34 N9A C06 H12 SING N N 35 N9A C10 H13 SING N N 36 N9A C11 H14 SING N N 37 N9A C12 H15 SING N N 38 N9A C14 H16 SING N N 39 N9A N01 H17 SING N N 40 N9A N01 H18 SING N N 41 N9A N07 H20 SING N N 42 N9A O16 H22 SING N N 43 N9A O19 H23 SING N N 44 # # 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 N9A SMILES ACDLabs 12.01 "C(O)(C(CC1CC(C(=O)O)NN1c2cc(CC)ccc2)N)=O" N9A InChI InChI 1.03 "InChI=1S/C15H21N3O4/c1-2-9-4-3-5-10(6-9)18-11(7-12(16)14(19)20)8-13(17-18)15(21)22/h3-6,11-13,17H,2,7-8,16H2,1H3,(H,19,20)(H,21,22)/t11-,12+,13-/m0/s1" N9A InChIKey InChI 1.03 LCLMUHPMEPOVIB-XQQFMLRXSA-N N9A SMILES_CANONICAL CACTVS 3.385 "CCc1cccc(c1)N2N[C@@H](C[C@@H]2C[C@@H](N)C(O)=O)C(O)=O" N9A SMILES CACTVS 3.385 "CCc1cccc(c1)N2N[CH](C[CH]2C[CH](N)C(O)=O)C(O)=O" N9A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1cccc(c1)N2[C@H](C[C@H](N2)C(=O)O)C[C@H](C(=O)O)N" N9A SMILES "OpenEye OEToolkits" 2.0.7 "CCc1cccc(c1)N2C(CC(N2)C(=O)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 N9A "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(3-ethylphenyl)pyrazolidine-3-carboxylic acid" N9A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S},5~{S})-5-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-1-(3-ethylphenyl)pyrazolidine-3-carboxylic 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 N9A "Create component" 2019-05-08 RCSB N9A "Initial release" 2020-05-13 RCSB ##