data_5DZ # _chem_comp.id 5DZ _chem_comp.name "5-[(2R)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 F N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-14 _chem_comp.pdbx_modified_date 2016-09-09 _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 293.250 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5DZ _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 5DE4 _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 5DZ C01 C1 C 0 1 N N N -19.571 15.918 -10.194 1.485 -3.523 -0.182 C01 5DZ 1 5DZ O02 O1 O 0 1 N N N -19.192 14.817 -10.675 2.668 -3.366 -0.369 O02 5DZ 2 5DZ O03 O2 O 0 1 N N N -18.912 16.461 -9.268 1.033 -4.684 0.318 O03 5DZ 3 5DZ C04 C2 C 0 1 N N N -20.855 21.636 -8.637 -4.257 0.689 -0.059 C04 5DZ 4 5DZ O05 O3 O 0 1 N N N -21.876 21.360 -7.954 -4.661 1.939 -0.358 O05 5DZ 5 5DZ O06 O4 O 0 1 N N N -20.179 22.663 -8.364 -5.076 -0.200 0.069 O06 5DZ 6 5DZ F07 F1 F 0 1 N N N -16.106 20.065 -16.035 4.229 3.141 0.053 F07 5DZ 7 5DZ C08 C3 C 0 1 Y N N -19.112 19.606 -14.046 0.852 2.177 -0.860 C08 5DZ 8 5DZ C09 C4 C 0 1 Y N N -18.261 19.620 -15.143 2.086 2.795 -0.897 C09 5DZ 9 5DZ C10 C5 C 0 1 Y N N -16.946 20.040 -14.994 3.021 2.536 0.091 C10 5DZ 10 5DZ C11 C6 C 0 1 Y N N -16.484 20.440 -13.754 2.720 1.657 1.119 C11 5DZ 11 5DZ C12 C7 C 0 1 Y N N -17.333 20.421 -12.663 1.487 1.038 1.159 C12 5DZ 12 5DZ C13 C8 C 0 1 Y N N -18.647 19.999 -12.794 0.548 1.296 0.169 C13 5DZ 13 5DZ N14 N1 N 0 1 N N N -21.624 15.640 -11.401 1.143 -1.477 -1.446 N14 5DZ 14 5DZ C15 C9 C 0 1 N N R -20.808 16.593 -10.734 0.517 -2.414 -0.503 C15 5DZ 15 5DZ C16 C10 C 0 1 N N N -20.390 17.623 -11.747 0.147 -1.672 0.783 C16 5DZ 16 5DZ C17 C11 C 0 1 Y N N -20.836 19.444 -9.998 -2.248 -0.856 0.429 C17 5DZ 17 5DZ C18 C12 C 0 1 Y N N -20.225 18.999 -11.138 -0.913 -0.643 0.481 C18 5DZ 18 5DZ N19 N2 N 0 1 Y N N -19.471 20.006 -11.632 -0.706 0.672 0.212 N19 5DZ 19 5DZ N20 N3 N 0 1 Y N N -19.600 21.072 -10.785 -1.829 1.261 0.002 N20 5DZ 20 5DZ C21 C13 C 0 1 Y N N -20.441 20.738 -9.783 -2.821 0.400 0.115 C21 5DZ 21 5DZ H1 H1 H 0 1 N N N -18.165 15.917 -9.050 1.692 -5.365 0.512 H1 5DZ 22 5DZ H2 H2 H 0 1 N N N -21.995 22.019 -7.281 -5.612 2.080 -0.463 H2 5DZ 23 5DZ H3 H3 H 0 1 N N N -20.138 19.289 -14.164 0.121 2.383 -1.628 H3 5DZ 24 5DZ H4 H4 H 0 1 N N N -18.621 19.305 -16.111 2.323 3.481 -1.697 H4 5DZ 25 5DZ H5 H5 H 0 1 N N N -15.461 20.767 -13.638 3.451 1.456 1.888 H5 5DZ 26 5DZ H6 H6 H 0 1 N N N -16.968 20.739 -11.697 1.253 0.352 1.961 H6 5DZ 27 5DZ H7 H7 H 0 1 N N N -21.919 14.940 -10.751 1.979 -1.073 -1.053 H7 5DZ 28 5DZ H8 H8 H 0 1 N N N -22.426 16.098 -11.784 1.338 -1.927 -2.327 H8 5DZ 29 5DZ H10 H10 H 0 1 N N N -21.356 17.078 -9.913 -0.382 -2.835 -0.952 H10 5DZ 30 5DZ H11 H11 H 0 1 N N N -21.156 17.675 -12.534 -0.235 -2.383 1.515 H11 5DZ 31 5DZ H12 H12 H 0 1 N N N -19.431 17.315 -12.189 1.031 -1.177 1.184 H12 5DZ 32 5DZ H13 H13 H 0 1 N N N -21.511 18.875 -9.376 -2.768 -1.790 0.589 H13 5DZ 33 # 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 5DZ F07 C10 SING N N 1 5DZ C09 C10 DOUB Y N 2 5DZ C09 C08 SING Y N 3 5DZ C10 C11 SING Y N 4 5DZ C08 C13 DOUB Y N 5 5DZ C11 C12 DOUB Y N 6 5DZ C13 C12 SING Y N 7 5DZ C13 N19 SING N N 8 5DZ C16 C18 SING N N 9 5DZ C16 C15 SING N N 10 5DZ N19 C18 SING Y N 11 5DZ N19 N20 SING Y N 12 5DZ N14 C15 SING N N 13 5DZ C18 C17 DOUB Y N 14 5DZ N20 C21 DOUB Y N 15 5DZ C15 C01 SING N N 16 5DZ O02 C01 DOUB N N 17 5DZ C01 O03 SING N N 18 5DZ C17 C21 SING Y N 19 5DZ C21 C04 SING N N 20 5DZ C04 O06 DOUB N N 21 5DZ C04 O05 SING N N 22 5DZ O03 H1 SING N N 23 5DZ O05 H2 SING N N 24 5DZ C08 H3 SING N N 25 5DZ C09 H4 SING N N 26 5DZ C11 H5 SING N N 27 5DZ C12 H6 SING N N 28 5DZ N14 H7 SING N N 29 5DZ N14 H8 SING N N 30 5DZ C15 H10 SING N N 31 5DZ C16 H11 SING N N 32 5DZ C16 H12 SING N N 33 5DZ C17 H13 SING N N 34 # 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 5DZ SMILES ACDLabs 12.01 "C(O)(=O)C(N)Cc2cc(C(=O)O)nn2c1ccc(F)cc1" 5DZ InChI InChI 1.03 "InChI=1S/C13H12FN3O4/c14-7-1-3-8(4-2-7)17-9(5-10(15)12(18)19)6-11(16-17)13(20)21/h1-4,6,10H,5,15H2,(H,18,19)(H,20,21)/t10-/m1/s1" 5DZ InChIKey InChI 1.03 FSQWUEIVHBDCAC-SNVBAGLBSA-N 5DZ SMILES_CANONICAL CACTVS 3.385 "N[C@H](Cc1cc(nn1c2ccc(F)cc2)C(O)=O)C(O)=O" 5DZ SMILES CACTVS 3.385 "N[CH](Cc1cc(nn1c2ccc(F)cc2)C(O)=O)C(O)=O" 5DZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1n2c(cc(n2)C(=O)O)C[C@H](C(=O)O)N)F" 5DZ SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1n2c(cc(n2)C(=O)O)CC(C(=O)O)N)F" # 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 5DZ "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(2R)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid" 5DZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-1-(4-fluorophenyl)pyrazole-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 5DZ "Create component" 2015-09-14 RCSB 5DZ "Initial release" 2016-09-14 RCSB #