data_XY2 # _chem_comp.id XY2 _chem_comp.name "N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZOL-4-YL)ETHYLENEDIAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-12-06 _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 293.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XY2 _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 2EVW _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 XY2 C1 C1 C 0 1 Y N N 15.876 75.853 -9.517 -2.895 -0.713 0.224 C1 XY2 1 XY2 C2 C2 C 0 1 Y N N 16.561 76.703 -8.656 -2.598 0.650 0.049 C2 XY2 2 XY2 C3 C3 C 0 1 Y N N 17.880 77.106 -8.967 -1.276 1.024 -0.516 C3 XY2 3 XY2 C19 C19 C 0 1 N N N 23.109 74.724 -8.379 3.703 1.424 1.635 C19 XY2 4 XY2 C17 C17 C 0 1 N N N 21.923 74.687 -9.329 4.532 0.238 1.213 C17 XY2 5 XY2 O18 O18 O 0 1 N N N 20.870 74.200 -8.952 5.423 -0.164 1.930 O18 XY2 6 XY2 N15 N15 N 0 1 N N N 22.080 75.163 -10.579 4.282 -0.375 0.039 N15 XY2 7 XY2 C16 C16 C 0 1 N N N 23.316 75.738 -11.113 5.005 -1.599 -0.316 C16 XY2 8 XY2 C14 C14 C 0 1 N N N 20.983 75.137 -11.540 3.287 0.182 -0.881 C14 XY2 9 XY2 C13 C13 C 0 1 N N N 20.421 76.545 -11.719 1.894 -0.313 -0.487 C13 XY2 10 XY2 N11 N11 N 0 1 N N N 19.789 77.005 -10.483 0.897 0.245 -1.410 N11 XY2 11 XY2 C12 C12 C 0 1 N N N 20.586 77.900 -9.650 1.007 -0.517 -2.661 C12 XY2 12 XY2 N5 N5 N 0 1 Y N N 16.148 77.248 -7.486 -3.166 1.816 0.246 N5 XY2 13 XY2 O6 O6 O 0 1 Y N N 17.254 78.023 -7.054 -2.403 2.693 -0.107 O6 XY2 14 XY2 N7 N7 N 0 1 Y N N 18.330 77.922 -7.980 -1.330 2.329 -0.546 N7 XY2 15 XY2 N8 N8 N 1 1 N N N 14.571 75.460 -9.215 -4.202 -1.119 0.789 N8 XY2 16 XY2 O10 O10 O -1 1 N N N 14.246 75.201 -8.063 -4.460 -2.300 0.940 O10 XY2 17 XY2 O9 O9 O 0 1 N N N 13.750 75.379 -10.114 -5.019 -0.272 1.103 O9 XY2 18 XY2 C21 C21 C 0 1 Y N N 16.478 75.402 -10.680 -1.986 -1.657 -0.125 C21 XY2 19 XY2 C20 C20 C 0 1 Y N N 17.771 75.787 -10.989 -0.737 -1.340 -0.664 C20 XY2 20 XY2 C4 C4 C 0 1 Y N N 18.500 76.645 -10.147 -0.352 -0.046 -0.873 C4 XY2 21 XY2 H191 1H19 H 0 0 N N N 23.088 73.835 -7.732 3.015 1.691 0.832 H191 XY2 22 XY2 H192 2H19 H 0 0 N N N 23.054 75.631 -7.759 3.135 1.171 2.531 H192 XY2 23 XY2 H193 3H19 H 0 0 N N N 24.044 74.733 -8.959 4.358 2.269 1.847 H193 XY2 24 XY2 H161 1H16 H 0 0 N N N 24.155 75.056 -10.911 5.759 -1.809 0.443 H161 XY2 25 XY2 H162 2H16 H 0 0 N N N 23.507 76.708 -10.631 4.304 -2.432 -0.372 H162 XY2 26 XY2 H163 3H16 H 0 0 N N N 23.215 75.882 -12.199 5.489 -1.467 -1.283 H163 XY2 27 XY2 H141 1H14 H 0 0 N N N 20.189 74.473 -11.168 3.314 1.270 -0.830 H141 XY2 28 XY2 H142 2H14 H 0 0 N N N 21.354 74.766 -12.507 3.513 -0.140 -1.898 H142 XY2 29 XY2 H131 1H13 H 0 0 N N N 19.667 76.529 -12.520 1.867 -1.402 -0.538 H131 XY2 30 XY2 H132 2H13 H 0 0 N N N 21.241 77.230 -11.981 1.668 0.009 0.529 H132 XY2 31 XY2 H121 1H12 H 0 0 N N N 20.034 78.837 -9.486 0.283 -0.138 -3.382 H121 XY2 32 XY2 H122 2H12 H 0 0 N N N 21.539 78.119 -10.155 2.013 -0.409 -3.066 H122 XY2 33 XY2 H123 3H12 H 0 0 N N N 20.787 77.419 -8.681 0.806 -1.570 -2.464 H123 XY2 34 XY2 H21 H21 H 0 1 N N N 15.937 74.748 -11.348 -2.238 -2.697 0.019 H21 XY2 35 XY2 H20 H20 H 0 1 N N N 18.229 75.421 -11.896 -0.057 -2.138 -0.922 H20 XY2 36 # 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 XY2 C1 C2 SING Y N 1 XY2 C1 N8 SING N N 2 XY2 C1 C21 DOUB Y N 3 XY2 C2 C3 SING Y N 4 XY2 C2 N5 DOUB Y N 5 XY2 C3 N7 DOUB Y N 6 XY2 C3 C4 SING Y N 7 XY2 C19 C17 SING N N 8 XY2 C19 H191 SING N N 9 XY2 C19 H192 SING N N 10 XY2 C19 H193 SING N N 11 XY2 C17 O18 DOUB N N 12 XY2 C17 N15 SING N N 13 XY2 N15 C16 SING N N 14 XY2 N15 C14 SING N N 15 XY2 C16 H161 SING N N 16 XY2 C16 H162 SING N N 17 XY2 C16 H163 SING N N 18 XY2 C14 C13 SING N N 19 XY2 C14 H141 SING N N 20 XY2 C14 H142 SING N N 21 XY2 C13 N11 SING N N 22 XY2 C13 H131 SING N N 23 XY2 C13 H132 SING N N 24 XY2 N11 C12 SING N N 25 XY2 N11 C4 SING N N 26 XY2 C12 H121 SING N N 27 XY2 C12 H122 SING N N 28 XY2 C12 H123 SING N N 29 XY2 N5 O6 SING Y N 30 XY2 O6 N7 SING Y N 31 XY2 N8 O10 SING N N 32 XY2 N8 O9 DOUB N N 33 XY2 C21 C20 SING Y N 34 XY2 C21 H21 SING N N 35 XY2 C20 C4 DOUB Y N 36 XY2 C20 H20 SING N N 37 # 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 XY2 SMILES ACDLabs 10.04 "[O-][N+](=O)c1ccc(c2nonc12)N(CCN(C(=O)C)C)C" XY2 SMILES_CANONICAL CACTVS 3.341 "CN(CCN(C)c1ccc(c2nonc12)[N+]([O-])=O)C(C)=O" XY2 SMILES CACTVS 3.341 "CN(CCN(C)c1ccc(c2nonc12)[N+]([O-])=O)C(C)=O" XY2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N(C)CCN(C)c1ccc(c2c1non2)[N+](=O)[O-]" XY2 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)N(C)CCN(C)c1ccc(c2c1non2)[N+](=O)[O-]" XY2 InChI InChI 1.03 "InChI=1S/C12H15N5O4/c1-8(18)15(2)6-7-16(3)9-4-5-10(17(19)20)12-11(9)13-21-14-12/h4-5H,6-7H2,1-3H3" XY2 InChIKey InChI 1.03 YSVJZZZGPPWEIC-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 XY2 "SYSTEMATIC NAME" ACDLabs 10.04 "N-methyl-N-{2-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl}acetamide" XY2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-methyl-N-[2-[methyl-(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XY2 "Create component" 2005-12-06 RCSB XY2 "Modify descriptor" 2011-06-04 RCSB #