data_302 # _chem_comp.id 302 _chem_comp.name "4-[(1E,7E)-8-(2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-YL)-3,6-DIOXA-2,7-DIAZAOCTA-1,7-DIEN-1-YL]BENZOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-08-04 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 346.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 302 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2HXM _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 302 C1 C1 C 0 1 Y N N 6.065 -0.849 -3.028 2.591 4.664 -1.350 C1 302 1 302 C3 C3 C 0 1 Y N N 6.802 1.085 -4.136 3.183 3.895 -3.569 C3 302 2 302 C5 C5 C 0 1 Y N N 5.938 -0.700 -5.402 4.066 6.046 -2.694 C5 302 3 302 C6 C6 C 0 1 Y N N 5.731 -1.437 -4.244 3.313 5.785 -1.443 C6 302 4 302 N2 N2 N 0 1 Y N N 6.600 0.395 -2.994 2.517 3.745 -2.361 N2 302 5 302 N4 N4 N 0 1 Y N N 6.471 0.532 -5.317 3.939 5.067 -3.670 N4 302 6 302 O37 O37 O 0 1 N N N 8.862 8.565 3.305 0.210 2.495 12.369 O37 302 7 302 C35 C35 C 0 1 N N N 9.479 7.780 2.563 -0.887 2.478 11.564 C35 302 8 302 O36 O36 O 0 1 N N N 10.314 8.194 1.721 -2.036 2.493 12.019 O36 302 9 302 C28 C28 C 0 1 Y N N 9.232 6.303 2.663 -0.541 2.442 10.152 C28 302 10 302 C27 C27 C 0 1 Y N N 9.534 5.519 1.557 0.799 2.429 9.762 C27 302 11 302 C26 C26 C 0 1 Y N N 9.332 4.149 1.615 1.131 2.396 8.408 C26 302 12 302 C29 C29 C 0 1 Y N N 8.720 5.709 3.826 -1.548 2.421 9.187 C29 302 13 302 C30 C30 C 0 1 Y N N 8.509 4.321 3.876 -1.216 2.388 7.833 C30 302 14 302 C24 C24 C 0 1 Y N N 8.822 3.541 2.758 0.124 2.375 7.442 C24 302 15 302 C20 C20 C 0 1 N N N 8.697 2.262 2.619 0.470 2.340 6.031 C20 302 16 302 N19 N19 N 0 1 N N N 8.640 1.155 2.130 -0.455 2.320 5.130 N19 302 17 302 O16 O16 O 0 1 N N N 8.460 -0.052 2.711 0.154 2.288 3.869 O16 302 18 302 C13 C13 C 0 1 N N N 8.069 -1.148 1.875 -0.874 2.266 2.885 C13 302 19 302 C12 C12 C 0 1 N N N 6.552 -1.119 1.688 -0.239 2.231 1.508 C12 302 20 302 O11 O11 O 0 1 N N N 6.144 -1.741 0.464 0.550 3.398 1.332 O11 302 21 302 N10 N10 N 0 1 N N N 6.295 -1.065 -0.698 1.126 3.346 0.055 N10 302 22 302 C9 C9 C 0 1 N N N 5.872 -1.581 -1.765 1.848 4.404 -0.117 C9 302 23 302 O7 O7 O 0 1 N N N 5.661 -1.159 -6.530 4.741 7.064 -2.818 O7 302 24 302 O8 O8 O 0 1 N N N 7.297 2.230 -4.121 3.115 3.067 -4.478 O8 302 25 302 H6 H6 H 0 1 N N N 5.323 -2.436 -4.286 3.379 6.519 -0.648 H6 302 26 302 HN2 HN2 H 0 1 N N N 6.847 0.805 -2.116 1.948 2.915 -2.220 HN2 302 27 302 HN4 HN4 H 0 1 N N N 6.626 1.052 -6.157 4.442 5.215 -4.540 HN4 302 28 302 HO37 HO37 H 0 0 N N N 9.131 9.457 3.117 -0.013 2.519 13.324 HO37 302 29 302 H27 H27 H 0 1 N N N 9.923 5.974 0.658 1.592 2.446 10.505 H27 302 30 302 H26 H26 H 0 1 N N N 9.575 3.541 0.756 2.178 2.386 8.116 H26 302 31 302 H29 H29 H 0 1 N N N 8.487 6.320 4.685 -2.595 2.432 9.479 H29 302 32 302 H30 H30 H 0 1 N N N 8.110 3.861 4.768 -2.009 2.372 7.089 H30 302 33 302 H20 H20 H 0 1 N N N 8.524 1.998 3.652 1.542 2.331 5.761 H20 302 34 302 H131 1H13 H 0 0 N N N 8.364 -2.096 2.348 -1.491 1.379 3.058 H131 302 35 302 H132 2H13 H 0 0 N N N 8.564 -1.062 0.897 -1.481 3.168 3.004 H132 302 36 302 H121 1H12 H 0 0 N N N 6.221 -0.070 1.675 -1.002 2.213 0.723 H121 302 37 302 H122 2H12 H 0 0 N N N 6.098 -1.678 2.519 0.413 1.358 1.409 H122 302 38 302 H9 H9 H 0 1 N N N 5.378 -2.541 -1.755 1.944 5.179 0.666 H9 302 39 # 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 302 C1 C6 DOUB Y N 1 302 C1 N2 SING Y N 2 302 C1 C9 SING N N 3 302 C3 N4 SING Y N 4 302 C3 O8 DOUB N N 5 302 C3 N2 SING Y N 6 302 C5 O7 DOUB N N 7 302 C5 N4 SING Y N 8 302 C5 C6 SING Y N 9 302 C6 H6 SING N N 10 302 N2 HN2 SING N N 11 302 N4 HN4 SING N N 12 302 O37 C35 SING N N 13 302 O37 HO37 SING N N 14 302 C35 O36 DOUB N N 15 302 C35 C28 SING N N 16 302 C28 C27 SING Y N 17 302 C28 C29 DOUB Y N 18 302 C27 C26 DOUB Y N 19 302 C27 H27 SING N N 20 302 C26 C24 SING Y N 21 302 C26 H26 SING N N 22 302 C29 C30 SING Y N 23 302 C29 H29 SING N N 24 302 C30 C24 DOUB Y N 25 302 C30 H30 SING N N 26 302 C24 C20 SING N N 27 302 C20 N19 DOUB N E 28 302 C20 H20 SING N N 29 302 N19 O16 SING N N 30 302 O16 C13 SING N N 31 302 C13 C12 SING N N 32 302 C13 H131 SING N N 33 302 C13 H132 SING N N 34 302 C12 O11 SING N N 35 302 C12 H121 SING N N 36 302 C12 H122 SING N N 37 302 O11 N10 SING N N 38 302 N10 C9 DOUB N E 39 302 C9 H9 SING N N 40 # 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 302 SMILES ACDLabs 10.04 "O=C2NC(\C=N\OCCO\N=C\c1ccc(C(=O)O)cc1)=CC(=O)N2" 302 SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1ccc(cc1)\C=N\OCCO\N=C\C2=CC(=O)NC(=O)N2" 302 SMILES CACTVS 3.341 "OC(=O)c1ccc(cc1)C=NOCCON=CC2=CC(=O)NC(=O)N2" 302 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1\C=N\OCCO/N=C/C2=CC(=O)NC(=O)N2)C(=O)O" 302 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C=NOCCON=CC2=CC(=O)NC(=O)N2)C(=O)O" 302 InChI InChI 1.03 "InChI=1S/C15H14N4O6/c20-13-7-12(18-15(23)19-13)9-17-25-6-5-24-16-8-10-1-3-11(4-2-10)14(21)22/h1-4,7-9H,5-6H2,(H,21,22)(H2,18,19,20,23)/b16-8+,17-9+" 302 InChIKey InChI 1.03 XHDKIDMFBWLHAX-GONBZBRSSA-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 302 "SYSTEMATIC NAME" ACDLabs 10.04 "4-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid" 302 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(E)-2-[(2,6-dioxo-3H-pyrimidin-4-yl)methylideneamino]oxyethoxyiminomethyl]benzoic 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 302 "Create component" 2006-08-04 RCSB 302 "Modify descriptor" 2011-06-04 RCSB #