data_NE5 # _chem_comp.id NE5 _chem_comp.name "5-[(2~{R})-2-(4-nitrophenyl)-4-oxidanyl-5-oxidanylidene-3-(phenylcarbonyl)-2~{H}-pyrrol-1-yl]-2-oxidanyl-benzoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H16 N2 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2019-11-26 _chem_comp.pdbx_modified_date 2020-04-24 _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 460.392 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NE5 _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 6TJM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 NE5 C10 C1 C 0 1 N N N 34.113 14.772 18.486 0.893 -1.970 -1.707 C10 NE5 1 NE5 C13 C2 C 0 1 N N N 32.261 13.671 20.049 3.088 -1.073 -0.855 C13 NE5 2 NE5 C15 C3 C 0 1 Y N N 31.140 12.650 20.060 3.882 -1.606 0.272 C15 NE5 3 NE5 C17 C4 C 0 1 Y N N 28.964 12.006 20.798 6.012 -2.043 1.293 C17 NE5 4 NE5 C20 C5 C 0 1 Y N N 31.258 11.477 19.336 3.242 -2.179 1.373 C20 NE5 5 NE5 C21 C6 C 0 1 N N R 32.167 13.732 17.290 0.658 -0.552 0.091 C21 NE5 6 NE5 C22 C7 C 0 1 Y N N 30.750 14.269 17.211 0.757 0.947 -0.032 C22 NE5 7 NE5 C24 C8 C 0 1 Y N N 29.317 16.150 17.519 1.614 3.039 0.756 C24 NE5 8 NE5 C02 C9 C 0 1 N N N 32.330 17.484 12.616 -5.562 -1.332 -0.084 C02 NE5 9 NE5 C04 C10 C 0 1 Y N N 32.500 16.080 13.171 -4.286 -0.797 0.425 C04 NE5 10 NE5 C05 C11 C 0 1 Y N N 32.732 15.892 14.502 -3.081 -1.159 -0.182 C05 NE5 11 NE5 C06 C12 C 0 1 Y N N 32.888 14.607 14.958 -1.887 -0.651 0.302 C06 NE5 12 NE5 C08 C13 C 0 1 N N N 34.141 15.036 17.101 -0.537 -1.838 -1.358 C08 NE5 13 NE5 C12 C14 C 0 1 N N N 32.797 14.113 18.710 1.630 -1.217 -0.856 C12 NE5 14 NE5 C16 C15 C 0 1 Y N N 29.996 12.923 20.788 5.277 -1.544 0.239 C16 NE5 15 NE5 C18 C16 C 0 1 Y N N 29.076 10.828 20.077 5.371 -2.604 2.384 C18 NE5 16 NE5 C19 C17 C 0 1 Y N N 30.220 10.561 19.345 3.989 -2.675 2.421 C19 NE5 17 NE5 C23 C18 C 0 1 Y N N 30.579 15.592 17.568 1.523 1.664 0.868 C23 NE5 18 NE5 C25 C19 C 0 1 Y N N 28.252 15.379 17.092 0.941 3.696 -0.257 C25 NE5 19 NE5 C29 C20 C 0 1 Y N N 28.427 14.052 16.720 0.180 2.978 -1.161 C29 NE5 20 NE5 C30 C21 C 0 1 Y N N 29.691 13.491 16.766 0.089 1.603 -1.048 C30 NE5 21 NE5 C31 C22 C 0 1 Y N N 32.790 13.503 14.132 -1.885 0.216 1.389 C31 NE5 22 NE5 C32 C23 C 0 1 Y N N 32.544 13.698 12.790 -3.072 0.578 1.994 C32 NE5 23 NE5 C33 C24 C 0 1 Y N N 32.402 15.000 12.330 -4.277 0.082 1.517 C33 NE5 24 NE5 N07 N1 N 0 1 N N N 33.116 14.473 16.353 -0.679 -1.012 -0.305 N07 NE5 25 NE5 N26 N2 N 1 1 N N N 26.923 15.963 17.042 1.038 5.168 -0.377 N26 NE5 26 NE5 O01 O1 O 0 1 N N N 32.229 17.623 11.374 -6.608 -1.015 0.446 O01 NE5 27 NE5 O03 O2 O 0 1 N N N 32.294 18.480 13.392 -5.567 -2.173 -1.137 O03 NE5 28 NE5 O09 O3 O 0 1 N N N 35.000 15.686 16.606 -1.450 -2.392 -1.937 O09 NE5 29 NE5 O11 O4 O 0 1 N N N 34.814 15.473 19.478 1.387 -2.728 -2.712 O11 NE5 30 NE5 O14 O5 O 0 1 N N N 32.698 14.134 21.045 3.645 -0.515 -1.782 O14 NE5 31 NE5 O27 O6 O 0 1 N N N 26.030 15.351 16.579 0.445 5.747 -1.269 O27 NE5 32 NE5 O28 O7 O 0 1 N N N 26.751 17.040 17.465 1.712 5.801 0.417 O28 NE5 33 NE5 O34 O8 O 0 1 N N N 32.152 15.244 10.987 -5.442 0.440 2.113 O34 NE5 34 NE5 H171 H2 H 0 0 N N N 28.069 12.207 21.368 7.091 -1.996 1.269 H171 NE5 35 NE5 H201 H3 H 0 0 N N N 32.154 11.277 18.767 2.164 -2.234 1.403 H201 NE5 36 NE5 H211 H4 H 0 0 N N N 32.202 12.644 17.129 0.864 -0.858 1.116 H211 NE5 37 NE5 H241 H5 H 0 0 N N N 29.163 17.178 17.811 2.212 3.600 1.460 H241 NE5 38 NE5 H051 H6 H 0 0 N N N 32.791 16.732 15.179 -3.081 -1.833 -1.025 H051 NE5 39 NE5 H161 H8 H 0 0 N N N 29.911 13.845 21.344 5.779 -1.106 -0.612 H161 NE5 40 NE5 H181 H9 H 0 0 N N N 28.266 10.114 20.086 5.951 -2.994 3.207 H181 NE5 41 NE5 H191 H10 H 0 0 N N N 30.302 9.642 18.783 3.495 -3.118 3.273 H191 NE5 42 NE5 H231 H11 H 0 0 N N N 31.425 16.185 17.883 2.048 1.151 1.660 H231 NE5 43 NE5 H291 H12 H 0 0 N N N 27.582 13.462 16.397 -0.342 3.491 -1.955 H291 NE5 44 NE5 H301 H13 H 0 0 N N N 29.850 12.467 16.461 -0.505 1.042 -1.754 H301 NE5 45 NE5 H311 H14 H 0 0 N N N 32.904 12.506 14.531 -0.951 0.609 1.763 H311 NE5 46 NE5 H321 H15 H 0 0 N N N 32.464 12.860 12.114 -3.063 1.252 2.838 H321 NE5 47 NE5 H3 H16 H 0 1 N N N 32.185 19.275 12.883 -6.428 -2.498 -1.434 H3 NE5 48 NE5 H111 H17 H 0 0 N N N 35.415 16.085 19.069 0.712 -3.200 -3.218 H111 NE5 49 NE5 H341 H18 H 0 0 N N N 32.125 16.181 10.835 -5.848 1.234 1.739 H341 NE5 50 # # 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 NE5 O34 C33 SING N N 1 NE5 O01 C02 DOUB N N 2 NE5 C33 C32 DOUB Y N 3 NE5 C33 C04 SING Y N 4 NE5 C02 C04 SING N N 5 NE5 C02 O03 SING N N 6 NE5 C32 C31 SING Y N 7 NE5 C04 C05 DOUB Y N 8 NE5 C31 C06 DOUB Y N 9 NE5 C05 C06 SING Y N 10 NE5 C06 N07 SING N N 11 NE5 N07 C08 SING N N 12 NE5 N07 C21 SING N N 13 NE5 O27 N26 DOUB N N 14 NE5 O09 C08 DOUB N N 15 NE5 C29 C30 DOUB Y N 16 NE5 C29 C25 SING Y N 17 NE5 C30 C22 SING Y N 18 NE5 N26 C25 SING N N 19 NE5 N26 O28 DOUB N N 20 NE5 C25 C24 DOUB Y N 21 NE5 C08 C10 SING N N 22 NE5 C22 C21 SING N N 23 NE5 C22 C23 DOUB Y N 24 NE5 C21 C12 SING N N 25 NE5 C24 C23 SING Y N 26 NE5 C10 C12 DOUB N N 27 NE5 C10 O11 SING N N 28 NE5 C12 C13 SING N N 29 NE5 C20 C19 DOUB Y N 30 NE5 C20 C15 SING Y N 31 NE5 C19 C18 SING Y N 32 NE5 C13 C15 SING N N 33 NE5 C13 O14 DOUB N N 34 NE5 C15 C16 DOUB Y N 35 NE5 C18 C17 DOUB Y N 36 NE5 C16 C17 SING Y N 37 NE5 C17 H171 SING N N 38 NE5 C20 H201 SING N N 39 NE5 C21 H211 SING N N 40 NE5 C24 H241 SING N N 41 NE5 C05 H051 SING N N 42 NE5 C16 H161 SING N N 43 NE5 C18 H181 SING N N 44 NE5 C19 H191 SING N N 45 NE5 C23 H231 SING N N 46 NE5 C29 H291 SING N N 47 NE5 C30 H301 SING N N 48 NE5 C31 H311 SING N N 49 NE5 C32 H321 SING N N 50 NE5 O03 H3 SING N N 51 NE5 O11 H111 SING N N 52 NE5 O34 H341 SING N N 53 # # 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 NE5 InChI InChI 1.03 "InChI=1S/C24H16N2O8/c27-18-11-10-16(12-17(18)24(31)32)25-20(13-6-8-15(9-7-13)26(33)34)19(22(29)23(25)30)21(28)14-4-2-1-3-5-14/h1-12,20,27,29H,(H,31,32)/q+1/t20-/m1/s1" NE5 InChIKey InChI 1.03 JFULNDGRPQGBFO-HXUWFJFHSA-N NE5 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cc(ccc1O)N2[C@H](c3ccc(cc3)[N+](=O)=O)C(=C(O)C2=O)C(=O)c4ccccc4" NE5 SMILES CACTVS 3.385 "OC(=O)c1cc(ccc1O)N2[CH](c3ccc(cc3)[N+](=O)=O)C(=C(O)C2=O)C(=O)c4ccccc4" NE5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3ccc(cc3)[N+](=O)=O)c4ccc(c(c4)C(=O)O)O)O" NE5 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)=O)c4ccc(c(c4)C(=O)O)O)O" # _pdbx_chem_comp_identifier.comp_id NE5 _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 "5-[(2~{R})-2-(4-nitrophenyl)-4-oxidanyl-5-oxidanylidene-3-(phenylcarbonyl)-2~{H}-pyrrol-1-yl]-2-oxidanyl-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 NE5 "Create component" 2019-11-26 PDBE NE5 "Initial release" 2020-04-29 RCSB ##