data_N9D # _chem_comp.id N9D _chem_comp.name "(3R,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-propylphenyl)pyrazolidine-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H23 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 321.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N9D _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 6OVE _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 N9D C11 C1 C 0 1 Y N N -17.544 19.373 -14.833 -2.971 -0.318 -1.365 C11 N9D 1 N9D C17 C2 C 0 1 Y N N -16.477 20.909 -13.334 -2.370 -0.473 0.950 C17 N9D 2 N9D C18 C3 C 0 1 Y N N -17.638 20.981 -12.585 -1.070 -0.775 0.597 C18 N9D 3 N9D C19 C4 C 0 1 N N N -20.959 21.300 -8.776 3.516 -2.458 0.584 C19 N9D 4 N9D O20 O1 O 0 1 N N N -21.981 21.030 -8.092 4.595 -2.162 1.326 O20 N9D 5 N9D C02 C5 C 0 1 N N R -20.517 16.726 -10.906 1.738 2.405 -0.351 C02 N9D 6 N9D C03 C6 C 0 1 N N N -19.757 17.999 -11.283 0.867 1.151 -0.253 C03 N9D 7 N9D C04 C7 C 0 1 N N S -20.652 19.056 -11.631 1.427 0.068 -1.177 C04 N9D 8 N9D C05 C8 C 0 1 N N N -21.351 19.560 -10.344 2.820 -0.402 -0.684 C05 N9D 9 N9D C06 C9 C 0 1 N N R -20.410 20.280 -9.803 2.424 -1.436 0.402 C06 N9D 10 N9D C09 C10 C 0 1 Y N N -18.755 20.240 -12.942 -0.716 -0.850 -0.744 C09 N9D 11 N9D C10 C11 C 0 1 Y N N -18.708 19.445 -14.081 -1.672 -0.620 -1.725 C10 N9D 12 N9D C12 C12 C 0 1 Y N N -16.428 20.105 -14.460 -3.320 -0.245 -0.029 C12 N9D 13 N9D C13 C13 C 0 1 N N N -15.146 20.033 -15.289 -4.738 0.085 0.361 C13 N9D 14 N9D C14 C14 C 0 1 N N N -13.894 19.884 -14.428 -5.546 -1.208 0.484 C14 N9D 15 N9D C15 C15 C 0 1 N N N -13.712 18.455 -13.921 -6.986 -0.873 0.879 C15 N9D 16 N9D C22 C16 C 0 1 N N N -19.599 15.756 -10.163 1.252 3.433 0.637 C22 N9D 17 N9D N01 N1 N 0 1 N N N -21.011 16.086 -12.111 1.654 2.955 -1.711 N01 N9D 18 N9D N07 N2 N 0 1 N N N -19.696 21.060 -11.045 1.204 -2.070 -0.145 N07 N9D 19 N9D N08 N3 N 0 1 N N N -19.956 20.364 -12.123 0.598 -1.156 -1.105 N08 N9D 20 N9D O21 O2 O 0 1 N N N -20.369 22.402 -8.623 3.421 -3.543 0.062 O21 N9D 21 N9D O23 O3 O 0 1 N N N -19.402 14.601 -10.624 0.552 4.345 0.266 O23 N9D 22 N9D O24 O4 O 0 1 N N N -19.045 16.106 -9.088 1.596 3.336 1.931 O24 N9D 23 N9D H1 H1 H 0 1 N N N -17.508 18.745 -15.711 -3.713 -0.135 -2.127 H1 N9D 24 N9D H2 H2 H 0 1 N N N -15.609 21.480 -13.040 -2.646 -0.415 1.993 H2 N9D 25 N9D H3 H3 H 0 1 N N N -17.675 21.620 -11.715 -0.329 -0.953 1.362 H3 N9D 26 N9D H4 H4 H 0 1 N N N -22.175 21.757 -7.512 5.270 -2.849 1.414 H4 N9D 27 N9D H5 H5 H 0 1 N N N -21.359 16.994 -10.250 2.773 2.147 -0.127 H5 N9D 28 N9D H6 H6 H 0 1 N N N -19.104 17.785 -12.142 0.867 0.788 0.775 H6 N9D 29 N9D H7 H7 H 0 1 N N N -19.144 18.317 -10.427 -0.153 1.393 -0.553 H7 N9D 30 N9D H8 H8 H 0 1 N N N -21.403 18.732 -12.366 1.487 0.433 -2.202 H8 N9D 31 N9D H9 H9 H 0 1 N N N -22.237 20.168 -10.580 3.381 -0.876 -1.489 H9 N9D 32 N9D H10 H10 H 0 1 N N N -21.643 18.724 -9.691 3.382 0.425 -0.251 H10 N9D 33 N9D H11 H11 H 0 1 N N N -19.643 19.664 -9.311 2.208 -0.936 1.346 H11 N9D 34 N9D H12 H12 H 0 1 N N N -19.579 18.882 -14.381 -1.400 -0.678 -2.769 H12 N9D 35 N9D H13 H13 H 0 1 N N N -15.213 19.168 -15.965 -4.739 0.607 1.317 H13 N9D 36 N9D H14 H14 H 0 1 N N N -15.058 20.956 -15.881 -5.185 0.722 -0.402 H14 N9D 37 N9D H15 H15 H 0 1 N N N -13.015 20.162 -15.029 -5.545 -1.730 -0.473 H15 N9D 38 N9D H16 H16 H 0 1 N N N -13.976 20.559 -13.564 -5.099 -1.845 1.246 H16 N9D 39 N9D H17 H17 H 0 1 N N N -12.801 18.396 -13.308 -6.988 -0.351 1.836 H17 N9D 40 N9D H18 H18 H 0 1 N N N -14.582 18.168 -13.313 -7.433 -0.236 0.117 H18 N9D 41 N9D H19 H19 H 0 1 N N N -13.622 17.771 -14.778 -7.562 -1.794 0.967 H19 N9D 42 N9D H20 H20 H 0 1 N N N -21.508 15.253 -11.867 0.719 3.274 -1.914 H20 N9D 43 N9D H21 H21 H 0 1 N N N -21.625 16.711 -12.593 2.327 3.695 -1.843 H21 N9D 44 N9D H23 H23 H 0 1 N N N -18.708 21.112 -10.898 0.555 -2.303 0.592 H23 N9D 45 N9D H25 H25 H 0 1 N N N -18.517 15.390 -8.755 1.260 4.019 2.528 H25 N9D 46 # # 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 N9D C13 C12 SING N N 1 N9D C13 C14 SING N N 2 N9D C11 C12 DOUB Y N 3 N9D C11 C10 SING Y N 4 N9D C12 C17 SING Y N 5 N9D C14 C15 SING N N 6 N9D C10 C09 DOUB Y N 7 N9D C17 C18 DOUB Y N 8 N9D C09 C18 SING Y N 9 N9D C09 N08 SING N N 10 N9D N08 C04 SING N N 11 N9D N08 N07 SING N N 12 N9D N01 C02 SING N N 13 N9D C04 C03 SING N N 14 N9D C04 C05 SING N N 15 N9D C03 C02 SING N N 16 N9D N07 C06 SING N N 17 N9D C02 C22 SING N N 18 N9D O23 C22 DOUB N N 19 N9D C05 C06 SING N N 20 N9D C22 O24 SING N N 21 N9D C06 C19 SING N N 22 N9D C19 O21 DOUB N N 23 N9D C19 O20 SING N N 24 N9D C11 H1 SING N N 25 N9D C17 H2 SING N N 26 N9D C18 H3 SING N N 27 N9D O20 H4 SING N N 28 N9D C02 H5 SING N N 29 N9D C03 H6 SING N N 30 N9D C03 H7 SING N N 31 N9D C04 H8 SING N N 32 N9D C05 H9 SING N N 33 N9D C05 H10 SING N N 34 N9D C06 H11 SING N N 35 N9D C10 H12 SING N N 36 N9D C13 H13 SING N N 37 N9D C13 H14 SING N N 38 N9D C14 H15 SING N N 39 N9D C14 H16 SING N N 40 N9D C15 H17 SING N N 41 N9D C15 H18 SING N N 42 N9D C15 H19 SING N N 43 N9D N01 H20 SING N N 44 N9D N01 H21 SING N N 45 N9D N07 H23 SING N N 46 N9D O24 H25 SING N N 47 # # 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 N9D SMILES ACDLabs 12.01 "c2c(ccc(N1C(CC(C(O)=O)N)CC(C(=O)O)N1)c2)CCC" N9D InChI InChI 1.03 "InChI=1S/C16H23N3O4/c1-2-3-10-4-6-11(7-5-10)19-12(8-13(17)15(20)21)9-14(18-19)16(22)23/h4-7,12-14,18H,2-3,8-9,17H2,1H3,(H,20,21)(H,22,23)/t12-,13+,14+/m0/s1" N9D InChIKey InChI 1.03 UPNZKJBKYMIUDF-BFHYXJOUSA-N N9D SMILES_CANONICAL CACTVS 3.385 "CCCc1ccc(cc1)N2N[C@H](C[C@@H]2C[C@@H](N)C(O)=O)C(O)=O" N9D SMILES CACTVS 3.385 "CCCc1ccc(cc1)N2N[CH](C[CH]2C[CH](N)C(O)=O)C(O)=O" N9D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCc1ccc(cc1)N2[C@H](C[C@@H](N2)C(=O)O)C[C@H](C(=O)O)N" N9D SMILES "OpenEye OEToolkits" 2.0.7 "CCCc1ccc(cc1)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 N9D "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-propylphenyl)pyrazolidine-3-carboxylic acid" N9D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{R},5~{S})-5-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-1-(4-propylphenyl)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 N9D "Create component" 2019-05-08 RCSB N9D "Initial release" 2020-05-13 RCSB ##