data_C0F # _chem_comp.id C0F _chem_comp.name "(4~{R})-2-[4-[(2~{S})-2,3-bis(azanyl)-3-oxidanylidene-propyl]pyridin-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-03 _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 294.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C0F _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 6JPW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 C0F C10 C10 C 0 1 Y N N N N N -18.114 27.444 17.376 2.057 2.097 -0.793 C10 C0F 1 C0F C13 C13 C 0 1 N N N N N N -14.083 28.248 11.935 -4.330 0.333 0.856 C13 C0F 2 C0F C02 C02 C 0 1 N N N N N N -16.170 24.392 20.596 4.828 -1.486 0.289 C02 C0F 3 C0F CA C03 C 0 1 N N S Y N N -16.959 24.935 19.369 3.755 -0.444 0.469 C03 C0F 4 C0F C04 C04 C 0 1 N N N Y N N -16.676 26.455 19.270 3.032 -0.221 -0.861 C04 C0F 5 C0F C05 C05 C 0 1 Y N N Y N N -16.752 27.043 17.848 1.880 0.729 -0.654 C05 C0F 6 C0F C06 C06 C 0 1 Y N N Y N N -15.557 27.232 16.939 0.622 0.255 -0.320 C06 C0F 7 C0F C07 C07 C 0 1 Y N N Y N N -15.774 27.815 15.527 -0.417 1.164 -0.137 C07 C0F 8 C0F C09 C09 C 0 1 Y N N N N N -18.312 28.029 15.984 0.980 2.944 -0.591 C09 C0F 9 C0F C11 C11 C 0 1 N N N Y N N -14.725 28.109 14.446 -1.769 0.673 0.221 C11 C0F 10 C0F C14 C14 C 0 1 N N R Y N N -12.787 27.789 12.872 -3.442 -0.915 0.733 C14 C0F 11 C0F C C16 C 0 1 N N N Y N Y -11.915 28.855 12.901 -4.006 -1.819 -0.333 C16 C0F 12 C0F N01 N01 N 0 1 N N N N N N -15.187 25.198 21.319 4.503 -2.794 0.285 N01 C0F 13 C0F N08 N08 N 0 1 Y N N N N N -17.141 28.204 15.096 -0.206 2.467 -0.279 N08 C0F 14 C0F N15 N15 N 0 1 N N N Y N N -13.398 27.392 14.231 -2.085 -0.559 0.384 N15 C0F 15 C0F N N52 N 0 1 N N N Y Y N -18.374 24.571 19.292 4.366 0.817 0.910 N52 C0F 16 C0F O O17 O 0 1 N N N Y N Y -11.570 29.390 11.887 -3.523 -1.821 -1.441 O17 C0F 17 C0F O59 O59 O 0 1 N N N N N N -16.340 23.287 20.983 5.984 -1.148 0.147 O59 C0F 18 C0F S12 S12 S 0 1 N N N N N N -15.228 28.722 13.145 -3.183 1.700 0.485 S12 C0F 19 C0F H101 H101 H 0 0 N N N N N N -18.965 27.317 18.029 3.025 2.499 -1.053 H101 C0F 20 C0F H131 H131 H 0 0 N N N N N N -13.824 29.089 11.274 -5.140 0.303 0.127 H131 C0F 21 C0F H132 H132 H 0 0 N N N N N N -14.460 27.410 11.331 -4.725 0.426 1.867 H132 C0F 22 C0F HA H031 H 0 0 N N N Y N N -16.474 24.488 18.489 3.040 -0.783 1.218 H031 C0F 23 C0F H041 H041 H 0 0 N N N Y N N -15.665 26.639 19.661 3.727 0.202 -1.586 H041 C0F 24 C0F H042 H042 H 0 0 N N N Y N N -17.413 26.980 19.896 2.654 -1.174 -1.233 H042 C0F 25 C0F H061 H061 H 0 0 N N N Y N N -14.566 26.963 17.274 0.449 -0.805 -0.204 H061 C0F 26 C0F H091 H091 H 0 0 N N N N N N -19.298 28.314 15.648 1.114 4.010 -0.698 H091 C0F 27 C0F H141 H141 H 0 0 N N N Y N N -12.331 26.903 12.406 -3.438 -1.445 1.685 H141 C0F 28 C0F HXT H2 H 0 1 N Y N Y N Y -10.797 30.052 14.009 -5.371 -3.183 -0.769 H2 C0F 29 C0F H011 H011 H 0 0 N N N N N N -14.697 24.808 22.099 5.194 -3.465 0.169 H011 C0F 30 C0F H012 H012 H 0 0 N N N N N N -15.005 26.139 21.034 3.579 -3.065 0.399 H012 C0F 31 C0F H2 H5 H 0 1 N Y N Y Y N -18.468 23.578 19.364 5.033 1.153 0.231 H5 C0F 32 C0F H H6 H 0 1 N N N Y Y N -18.872 25.007 20.042 3.661 1.514 1.100 H6 C0F 33 C0F OXT O18 O 0 1 N Y N Y N Y -11.390 29.326 14.163 -5.044 -2.622 -0.053 O18 C0F 34 # 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 C0F O C DOUB N N 1 C0F C13 C14 SING N N 2 C0F C13 S12 SING N N 3 C0F C14 C SING N N 4 C0F C14 N15 SING N N 5 C0F S12 C11 SING N N 6 C0F N15 C11 DOUB N N 7 C0F C11 C07 SING N N 8 C0F N08 C07 DOUB Y N 9 C0F N08 C09 SING Y N 10 C0F C07 C06 SING Y N 11 C0F C09 C10 DOUB Y N 12 C0F C06 C05 DOUB Y N 13 C0F C10 C05 SING Y N 14 C0F C05 C04 SING N N 15 C0F C04 CA SING N N 16 C0F N CA SING N N 17 C0F CA C02 SING N N 18 C0F C02 O59 DOUB N N 19 C0F C02 N01 SING N N 20 C0F C10 H101 SING N N 21 C0F C13 H131 SING N N 22 C0F C13 H132 SING N N 23 C0F CA HA SING N N 24 C0F C04 H041 SING N N 25 C0F C04 H042 SING N N 26 C0F C06 H061 SING N N 27 C0F C09 H091 SING N N 28 C0F C14 H141 SING N N 29 C0F N01 H011 SING N N 30 C0F N01 H012 SING N N 31 C0F N H2 SING N N 32 C0F N H SING N N 33 C0F C OXT SING N N 34 C0F OXT HXT SING N N 35 # 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 C0F InChI InChI 1.03 "InChI=1S/C12H14N4O3S/c13-7(10(14)17)3-6-1-2-15-8(4-6)11-16-9(5-20-11)12(18)19/h1-2,4,7,9H,3,5,13H2,(H2,14,17)(H,18,19)/t7-,9-/m0/s1" C0F InChIKey InChI 1.03 TXUPVLPPBPUFTK-CBAPKCEASA-N C0F SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1ccnc(c1)C2=N[C@@H](CS2)C(O)=O)C(N)=O" C0F SMILES CACTVS 3.385 "N[CH](Cc1ccnc(c1)C2=N[CH](CS2)C(O)=O)C(N)=O" C0F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnc(cc1C[C@@H](C(=O)N)N)C2=N[C@@H](CS2)C(=O)O" C0F SMILES "OpenEye OEToolkits" 2.0.7 "c1cnc(cc1CC(C(=O)N)N)C2=NC(CS2)C(=O)O" # _pdbx_chem_comp_identifier.comp_id C0F _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 "(4~{R})-2-[4-[(2~{S})-2,3-bis(azanyl)-3-oxidanylidene-propyl]pyridin-2-yl]-4,5-dihydro-1,3-thiazole-4-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 C0F "Create component" 2019-04-03 PDBJ C0F "Modify model coordinates code" 2019-05-23 PDBJ C0F "Modify model coordinates code" 2019-06-17 PDBJ C0F "Modify model coordinates code" 2019-06-18 PDBJ C0F "Initial release" 2019-06-26 RCSB C0F "Modify backbone" 2023-11-03 PDBE #