data_A0W # _chem_comp.id A0W _chem_comp.name "2-[[1,3-dicyclohexyl-4-oxidanyl-2,6-bis(oxidanylidene)pyrimidin-5-yl]carbonylamino]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H27 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-09 _chem_comp.pdbx_modified_date 2017-10-13 _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 393.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A0W _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 5OP6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 A0W O01 O1 O 0 1 N N N -15.846 21.434 -1.136 2.112 -2.314 0.032 O01 A0W 1 A0W C02 C1 C 0 1 N N N -16.079 21.514 -2.316 1.400 -1.329 0.010 C02 A0W 2 A0W N03 N1 N 0 1 N N N -15.834 20.353 -3.174 1.974 -0.115 0.005 N03 A0W 3 A0W C04 C2 C 0 1 N N N -15.311 19.158 -2.495 3.436 -0.012 0.027 C04 A0W 4 A0W C05 C3 C 0 1 N N N -16.040 17.973 -3.088 3.913 0.729 -1.223 C05 A0W 5 A0W C06 C4 C 0 1 N N N -15.683 16.718 -2.300 5.439 0.837 -1.200 C06 A0W 6 A0W C07 C5 C 0 1 N N N -14.190 16.502 -2.198 5.878 1.606 0.048 C07 A0W 7 A0W C08 C6 C 0 1 N N N -13.419 17.747 -1.774 5.400 0.864 1.298 C08 A0W 8 A0W C09 C7 C 0 1 N N N -13.821 18.974 -2.576 3.874 0.757 1.275 C09 A0W 9 A0W C10 C8 C 0 1 N N N -16.103 20.422 -4.576 1.224 1.024 -0.019 C10 A0W 10 A0W O11 O2 O 0 1 N N N -15.879 19.332 -5.421 1.818 2.232 -0.023 O11 A0W 11 A0W C12 C9 C 0 1 N N N -16.633 21.695 -5.128 -0.168 0.919 -0.040 C12 A0W 12 A0W C13 C10 C 0 1 N N N -16.943 21.880 -6.623 -1.015 2.115 -0.068 C13 A0W 13 A0W N14 N2 N 0 1 N N N -17.308 23.200 -7.050 -2.353 1.996 0.042 N14 A0W 14 A0W C15 C11 C 0 1 N N N -17.613 23.494 -8.431 -3.208 3.177 -0.101 C15 A0W 15 A0W C16 C12 C 0 1 N N N -17.948 24.994 -8.533 -4.651 2.776 0.063 C16 A0W 16 A0W O17 O3 O 0 1 N N N -18.572 25.446 -9.541 -4.937 1.621 0.277 O17 A0W 17 A0W O18 O4 O 0 1 N N N -17.608 25.777 -7.603 -5.620 3.700 -0.029 O18 A0W 18 A0W O19 O5 O 0 1 N N N -16.871 20.957 -7.405 -0.511 3.216 -0.189 O19 A0W 19 A0W C20 C13 C 0 1 N N N -16.868 22.856 -4.254 -0.757 -0.424 -0.035 C20 A0W 20 A0W N21 N3 N 0 1 N N N -16.599 22.768 -2.865 0.067 -1.492 -0.015 N21 A0W 21 A0W C22 C14 C 0 1 N N N -16.823 23.899 -1.990 -0.498 -2.843 -0.010 C22 A0W 22 A0W C23 C15 C 0 1 N N N -15.415 24.287 -1.605 -1.345 -3.047 -1.268 C23 A0W 23 A0W C24 C16 C 0 1 N N N -15.386 25.411 -0.589 -1.934 -4.459 -1.262 C24 A0W 24 A0W C25 C17 C 0 1 N N N -16.245 25.110 0.610 -2.812 -4.640 -0.022 C25 A0W 25 A0W C26 C18 C 0 1 N N N -17.651 24.727 0.215 -1.965 -4.437 1.236 C26 A0W 26 A0W C27 C19 C 0 1 N N N -17.667 23.589 -0.785 -1.375 -3.025 1.230 C27 A0W 27 A0W O28 O6 O 0 1 N N N -17.297 23.882 -4.726 -1.965 -0.573 -0.052 O28 A0W 28 A0W H041 H1 H 0 0 N N N -15.584 19.220 -1.431 3.870 -1.012 0.045 H041 A0W 29 A0W H052 H2 H 0 0 N N N -17.125 18.145 -3.034 3.601 0.181 -2.112 H052 A0W 30 A0W H051 H3 H 0 0 N N N -15.740 17.845 -4.139 3.479 1.729 -1.240 H051 A0W 31 A0W H061 H4 H 0 0 N N N -16.096 16.810 -1.285 5.874 -0.163 -1.182 H061 A0W 32 A0W H062 H5 H 0 0 N N N -16.132 15.848 -2.801 5.780 1.365 -2.091 H062 A0W 33 A0W H072 H6 H 0 0 N N N -14.003 15.709 -1.459 6.965 1.682 0.064 H072 A0W 34 A0W H071 H7 H 0 0 N N N -13.817 16.181 -3.182 5.444 2.605 0.030 H071 A0W 35 A0W H081 H8 H 0 0 N N N -12.344 17.565 -1.921 5.835 -0.135 1.316 H081 A0W 36 A0W H082 H9 H 0 0 N N N -13.616 17.940 -0.709 5.713 1.412 2.187 H082 A0W 37 A0W H092 H10 H 0 0 N N N -13.525 18.839 -3.627 3.440 1.756 1.258 H092 A0W 38 A0W H091 H11 H 0 0 N N N -13.319 19.862 -2.165 3.534 0.228 2.166 H091 A0W 39 A0W H111 H12 H 0 0 N N N -16.140 19.558 -6.306 1.243 3.003 -0.122 H111 A0W 40 A0W H141 H13 H 0 0 N N N -17.352 23.936 -6.374 -2.750 1.128 0.215 H141 A0W 41 A0W H151 H14 H 0 0 N N N -18.476 22.895 -8.759 -2.946 3.910 0.662 H151 A0W 42 A0W H152 H15 H 0 0 N N N -16.744 23.261 -9.063 -3.063 3.614 -1.089 H152 A0W 43 A0W H1 H16 H 0 1 N N N -17.892 26.659 -7.812 -6.531 3.395 0.084 H1 A0W 44 A0W H221 H17 H 0 0 N N N -17.284 24.725 -2.552 0.310 -3.575 0.006 H221 A0W 45 A0W H232 H18 H 0 0 N N N -14.911 23.409 -1.175 -2.153 -2.316 -1.284 H232 A0W 46 A0W H231 H19 H 0 0 N N N -14.878 24.613 -2.508 -0.720 -2.918 -2.151 H231 A0W 47 A0W H241 H20 H 0 0 N N N -14.349 25.560 -0.254 -2.538 -4.604 -2.158 H241 A0W 48 A0W H242 H21 H 0 0 N N N -15.753 26.331 -1.067 -1.126 -5.190 -1.246 H242 A0W 49 A0W H251 H22 H 0 0 N N N -15.794 24.278 1.170 -3.620 -3.909 -0.038 H251 A0W 50 A0W H252 H23 H 0 0 N N N -16.287 26.003 1.251 -3.232 -5.646 -0.018 H252 A0W 51 A0W H262 H24 H 0 0 N N N -18.145 25.601 -0.234 -2.589 -4.566 2.120 H262 A0W 52 A0W H261 H25 H 0 0 N N N -18.201 24.417 1.116 -1.156 -5.168 1.252 H261 A0W 53 A0W H272 H26 H 0 0 N N N -18.703 23.414 -1.110 -0.771 -2.880 2.126 H272 A0W 54 A0W H271 H27 H 0 0 N N N -17.277 22.682 -0.300 -2.183 -2.293 1.214 H271 A0W 55 # 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 A0W O17 C16 DOUB N N 1 A0W C16 C15 SING N N 2 A0W C16 O18 SING N N 3 A0W C15 N14 SING N N 4 A0W O19 C13 DOUB N N 5 A0W N14 C13 SING N N 6 A0W C13 C12 SING N N 7 A0W O11 C10 SING N N 8 A0W C12 C10 DOUB N N 9 A0W C12 C20 SING N N 10 A0W O28 C20 DOUB N N 11 A0W C10 N03 SING N N 12 A0W C20 N21 SING N N 13 A0W N03 C04 SING N N 14 A0W N03 C02 SING N N 15 A0W C05 C04 SING N N 16 A0W C05 C06 SING N N 17 A0W N21 C02 SING N N 18 A0W N21 C22 SING N N 19 A0W C09 C04 SING N N 20 A0W C09 C08 SING N N 21 A0W C02 O01 DOUB N N 22 A0W C06 C07 SING N N 23 A0W C07 C08 SING N N 24 A0W C22 C23 SING N N 25 A0W C22 C27 SING N N 26 A0W C23 C24 SING N N 27 A0W C27 C26 SING N N 28 A0W C24 C25 SING N N 29 A0W C26 C25 SING N N 30 A0W C04 H041 SING N N 31 A0W C05 H052 SING N N 32 A0W C05 H051 SING N N 33 A0W C06 H061 SING N N 34 A0W C06 H062 SING N N 35 A0W C07 H072 SING N N 36 A0W C07 H071 SING N N 37 A0W C08 H081 SING N N 38 A0W C08 H082 SING N N 39 A0W C09 H092 SING N N 40 A0W C09 H091 SING N N 41 A0W O11 H111 SING N N 42 A0W N14 H141 SING N N 43 A0W C15 H151 SING N N 44 A0W C15 H152 SING N N 45 A0W O18 H1 SING N N 46 A0W C22 H221 SING N N 47 A0W C23 H232 SING N N 48 A0W C23 H231 SING N N 49 A0W C24 H241 SING N N 50 A0W C24 H242 SING N N 51 A0W C25 H251 SING N N 52 A0W C25 H252 SING N N 53 A0W C26 H262 SING N N 54 A0W C26 H261 SING N N 55 A0W C27 H272 SING N N 56 A0W C27 H271 SING N N 57 # 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 A0W InChI InChI 1.03 "InChI=1S/C19H27N3O6/c23-14(24)11-20-16(25)15-17(26)21(12-7-3-1-4-8-12)19(28)22(18(15)27)13-9-5-2-6-10-13/h12-13,26H,1-11H2,(H,20,25)(H,23,24)" A0W InChIKey InChI 1.03 NVTKJBXOBFRPLQ-UHFFFAOYSA-N A0W SMILES_CANONICAL CACTVS 3.385 "OC(=O)CNC(=O)C1=C(O)N(C2CCCCC2)C(=O)N(C3CCCCC3)C1=O" A0W SMILES CACTVS 3.385 "OC(=O)CNC(=O)C1=C(O)N(C2CCCCC2)C(=O)N(C3CCCCC3)C1=O" A0W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCC(CC1)N2C(=C(C(=O)N(C2=O)C3CCCCC3)C(=O)NCC(=O)O)O" A0W SMILES "OpenEye OEToolkits" 2.0.6 "C1CCC(CC1)N2C(=C(C(=O)N(C2=O)C3CCCCC3)C(=O)NCC(=O)O)O" # 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 A0W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[[1,3-dicyclohexyl-4-oxidanyl-2,6-bis(oxidanylidene)pyrimidin-5-yl]carbonylamino]ethanoic 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 A0W "Create component" 2017-08-09 EBI A0W "Initial release" 2017-10-18 RCSB #