data_195 # _chem_comp.id 195 _chem_comp.name "4-{2,4-BIS[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H18 N4 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-03-29 _chem_comp.pdbx_modified_date 2011-06-04 _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 586.463 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 195 _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 Y _chem_comp.pdbx_model_coordinates_db_code 1Z6Q _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 195 C1 C1 C 0 1 Y N N 26.403 -1.560 51.604 1.756 -0.178 -0.531 C1 195 1 195 C2 C2 C 0 1 Y N N 25.046 -1.485 51.860 0.436 -0.606 -0.406 C2 195 2 195 C3 C3 C 0 1 Y N N 24.393 -2.532 52.512 -0.559 0.305 -0.086 C3 195 3 195 C4 C4 C 0 1 Y N N 25.110 -3.653 52.910 -0.239 1.643 0.097 C4 195 4 195 C5 C5 C 0 1 Y N N 26.488 -3.721 52.660 1.077 2.068 -0.035 C5 195 5 195 C6 C6 C 0 1 Y N N 27.132 -2.672 52.011 2.070 1.159 -0.347 C6 195 6 195 O1 O1 O 0 1 N N N 26.995 -0.535 50.863 2.735 -1.071 -0.838 O1 195 7 195 C7 C7 C 0 1 Y N N 28.382 -0.463 50.995 3.912 -0.399 -0.776 C7 195 8 195 C8 C8 C 0 1 Y N N 29.170 -0.391 49.851 4.552 -0.235 0.447 C8 195 9 195 C9 C9 C 0 1 Y N N 30.535 -0.129 49.952 5.760 0.447 0.511 C9 195 10 195 C10 C10 C 0 1 Y N N 31.112 0.073 51.179 6.324 0.980 -0.666 C10 195 11 195 C11 C11 C 0 1 Y N N 30.339 -0.021 52.332 5.669 0.807 -1.885 C11 195 12 195 C12 C12 C 0 1 Y N N 28.972 -0.291 52.242 4.473 0.122 -1.936 C12 195 13 195 C13 C13 C 0 1 N N N 32.519 0.471 51.254 7.603 1.713 -0.609 C13 195 14 195 O2 O2 O 0 1 N N N 33.288 -0.265 52.078 7.725 2.666 0.135 O2 195 15 195 O3 O3 O 0 1 N N N 32.928 1.392 50.613 8.636 1.325 -1.382 O3 195 16 195 C14 C14 C 0 1 N N N 31.372 -0.108 48.755 6.446 0.624 1.809 C14 195 17 195 O4 O4 O 0 1 N N N 32.309 -1.089 48.696 5.927 0.078 2.925 O4 195 18 195 O5 O5 O 0 1 N N N 31.230 0.726 47.915 7.478 1.262 1.869 O5 195 19 195 N1 N1 N 0 1 N N N 24.380 -0.341 51.541 0.116 -1.957 -0.591 N1 195 20 195 C15 C15 C 0 1 N N N 24.760 0.801 52.151 -0.931 -2.498 0.063 C15 195 21 195 C16 C16 C 0 1 Y N N 24.147 2.049 51.666 -1.351 -3.884 -0.233 C16 195 22 195 O6 O6 O 0 1 N N N 25.584 0.777 53.057 -1.529 -1.846 0.896 O6 195 23 195 C17 C17 C 0 1 Y N N 24.073 3.130 52.525 -2.431 -4.449 0.447 C17 195 24 195 C18 C18 C 0 1 Y N N 23.593 4.348 52.079 -2.822 -5.741 0.161 C18 195 25 195 C19 C19 C 0 1 Y N N 23.178 4.491 50.769 -2.138 -6.480 -0.787 C19 195 26 195 C20 C20 C 0 1 Y N N 23.239 3.408 49.902 -1.063 -5.928 -1.461 C20 195 27 195 C21 C21 C 0 1 Y N N 23.726 2.186 50.349 -0.666 -4.635 -1.190 C21 195 28 195 N4 N4 N 1 1 N N N 23.555 5.483 52.993 -3.972 -6.339 0.876 N4 195 29 195 O7 O7 O 0 1 N N N 23.086 6.525 52.665 -4.315 -7.481 0.628 O7 195 30 195 O8 O8 O -1 1 N N N 24.088 5.248 54.211 -4.574 -5.690 1.712 O8 195 31 195 N2 N2 N 0 1 N N N 24.456 -4.694 53.538 -1.243 2.566 0.414 N2 195 32 195 C22 C22 C 0 1 N N N 25.031 -5.915 53.617 -2.473 2.434 -0.122 C22 195 33 195 O9 O9 O 0 1 N N N 26.116 -6.148 53.098 -2.711 1.514 -0.880 O9 195 34 195 C23 C23 C 0 1 Y N N 24.250 -6.936 54.375 -3.533 3.409 0.212 C23 195 35 195 C24 C24 C 0 1 Y N N 23.181 -6.557 55.191 -4.806 3.279 -0.345 C24 195 36 195 C25 C25 C 0 1 Y N N 22.487 -7.527 55.935 -5.793 4.188 -0.024 C25 195 37 195 C26 C26 C 0 1 Y N N 22.865 -8.852 55.859 -5.519 5.235 0.838 C26 195 38 195 C27 C27 C 0 1 Y N N 23.922 -9.230 55.045 -4.257 5.373 1.390 C27 195 39 195 C28 C28 C 0 1 Y N N 24.617 -8.274 54.303 -3.264 4.467 1.082 C28 195 40 195 N3 N3 N 1 1 N N N 21.368 -7.146 56.812 -7.145 4.048 -0.609 N3 195 41 195 O10 O10 O -1 1 N N N 21.268 -6.041 57.246 -8.015 4.853 -0.331 O10 195 42 195 O11 O11 O 0 1 N N N 20.487 -8.143 57.081 -7.387 3.127 -1.369 O11 195 43 195 H3 H3 H 0 1 N N N 23.310 -2.473 52.712 -1.583 -0.025 0.016 H3 195 44 195 H5 H5 H 0 1 N N N 27.068 -4.604 52.975 1.324 3.109 0.108 H5 195 45 195 H6 H6 H 0 1 N N N 28.217 -2.721 51.819 3.093 1.492 -0.448 H6 195 46 195 H8 H8 H 0 1 N N N 28.710 -0.542 48.859 4.112 -0.642 1.345 H8 195 47 195 H11 H11 H 0 1 N N N 30.810 0.118 53.319 6.100 1.210 -2.790 H11 195 48 195 H12 H12 H 0 1 N N N 28.358 -0.368 53.155 3.969 -0.009 -2.882 H12 195 49 195 HO3 HO3 H 0 1 N N N 33.840 1.650 50.661 9.475 1.805 -1.345 HO3 195 50 195 HO5 HO5 H 0 1 N N N 31.774 0.739 47.136 ? ? ? HO5 195 51 195 HN1 HN1 H 0 1 N N N 23.617 -0.339 50.863 0.648 -2.503 -1.191 HN1 195 52 195 H17 H17 H 0 1 N N N 24.399 3.020 53.573 -2.965 -3.873 1.188 H17 195 53 195 H19 H19 H 0 1 N N N 22.799 5.465 50.416 -2.445 -7.492 -1.004 H19 195 54 195 H20 H20 H 0 1 N N N 22.900 3.518 48.858 -0.534 -6.510 -2.201 H20 195 55 195 H21 H21 H 0 1 N N N 23.778 1.326 49.659 0.173 -4.205 -1.716 H21 195 56 195 HN2 HN2 H 0 1 N N N 23.532 -4.558 53.950 -1.054 3.300 1.019 HN2 195 57 195 H24 H24 H 0 1 N N N 22.886 -5.495 55.247 -5.021 2.462 -1.018 H24 195 58 195 H26 H26 H 0 1 N N N 22.322 -9.609 56.449 -6.293 5.947 1.082 H26 195 59 195 H27 H27 H 0 1 N N N 24.210 -10.293 54.987 -4.050 6.192 2.063 H27 195 60 195 H28 H28 H 0 1 N N N 25.458 -8.576 53.657 -2.280 4.576 1.514 H28 195 61 # 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 195 C1 C2 DOUB Y N 1 195 C1 C6 SING Y N 2 195 C1 O1 SING N N 3 195 C2 C3 SING Y N 4 195 C2 N1 SING N N 5 195 C3 C4 DOUB Y N 6 195 C3 H3 SING N N 7 195 C4 C5 SING Y N 8 195 C4 N2 SING N N 9 195 C5 C6 DOUB Y N 10 195 C5 H5 SING N N 11 195 C6 H6 SING N N 12 195 O1 C7 SING N N 13 195 C7 C8 DOUB Y N 14 195 C7 C12 SING Y N 15 195 C8 C9 SING Y N 16 195 C8 H8 SING N N 17 195 C9 C10 DOUB Y N 18 195 C9 C14 SING N N 19 195 C10 C11 SING Y N 20 195 C10 C13 SING N N 21 195 C11 C12 DOUB Y N 22 195 C11 H11 SING N N 23 195 C12 H12 SING N N 24 195 C13 O2 DOUB N N 25 195 C13 O3 SING N N 26 195 O3 HO3 SING N N 27 195 C14 O4 DOUB N N 28 195 C14 O5 SING N N 29 195 O5 HO5 SING N N 30 195 N1 C15 SING N N 31 195 N1 HN1 SING N N 32 195 C15 C16 SING N N 33 195 C15 O6 DOUB N N 34 195 C16 C17 DOUB Y N 35 195 C16 C21 SING Y N 36 195 C17 C18 SING Y N 37 195 C17 H17 SING N N 38 195 C18 C19 DOUB Y N 39 195 C18 N4 SING N N 40 195 C19 C20 SING Y N 41 195 C19 H19 SING N N 42 195 C20 C21 DOUB Y N 43 195 C20 H20 SING N N 44 195 C21 H21 SING N N 45 195 N4 O7 DOUB N N 46 195 N4 O8 SING N N 47 195 N2 C22 SING N N 48 195 N2 HN2 SING N N 49 195 C22 O9 DOUB N N 50 195 C22 C23 SING N N 51 195 C23 C24 DOUB Y N 52 195 C23 C28 SING Y N 53 195 C24 C25 SING Y N 54 195 C24 H24 SING N N 55 195 C25 C26 DOUB Y N 56 195 C25 N3 SING N N 57 195 C26 C27 SING Y N 58 195 C26 H26 SING N N 59 195 C27 C28 DOUB Y N 60 195 C27 H27 SING N N 61 195 C28 H28 SING N N 62 195 N3 O10 SING N N 63 195 N3 O11 DOUB N N 64 # 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 195 SMILES ACDLabs 10.04 "[O-][N+](=O)c1cccc(c1)C(=O)Nc3ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(c3)NC(=O)c4cccc([N+]([O-])=O)c4" 195 SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1ccc(Oc2ccc(NC(=O)c3cccc(c3)[N+]([O-])=O)cc2NC(=O)c4cccc(c4)[N+]([O-])=O)cc1C(O)=O" 195 SMILES CACTVS 3.341 "OC(=O)c1ccc(Oc2ccc(NC(=O)c3cccc(c3)[N+]([O-])=O)cc2NC(=O)c4cccc(c4)[N+]([O-])=O)cc1C(O)=O" 195 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc2ccc(c(c2)NC(=O)c3cccc(c3)[N+](=O)[O-])Oc4ccc(c(c4)C(=O)O)C(=O)O" 195 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc2ccc(c(c2)NC(=O)c3cccc(c3)[N+](=O)[O-])Oc4ccc(c(c4)C(=O)O)C(=O)O" 195 InChI InChI 1.03 "InChI=1S/C28H18N4O11/c33-25(15-3-1-5-18(11-15)31(39)40)29-17-7-10-24(43-20-8-9-21(27(35)36)22(14-20)28(37)38)23(13-17)30-26(34)16-4-2-6-19(12-16)32(41)42/h1-14H,(H,29,33)(H,30,34)(H,35,36)(H,37,38)" 195 InChIKey InChI 1.03 VFYAZSTYKPFSFL-UHFFFAOYSA-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 195 "SYSTEMATIC NAME" ACDLabs 10.04 "4-(2,4-bis{[(3-nitrophenyl)carbonyl]amino}phenoxy)benzene-1,2-dicarboxylic acid" 195 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[2,4-bis[(3-nitrophenyl)carbonylamino]phenoxy]phthalic 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 195 "Create component" 2005-03-29 RCSB 195 "Modify descriptor" 2011-06-04 RCSB #