data_DNT # _chem_comp.id DNT _chem_comp.name "2-[1-METHYLHEXYL]-4,6-DINITROPHENOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-02-10 _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 282.292 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DNT _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 1NEN _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 DNT C13 C13 C 0 1 N N N 89.813 96.632 101.251 7.126 0.199 1.316 C13 DNT 1 DNT C12 C12 C 0 1 N N N 88.992 96.404 102.473 6.119 -0.373 0.316 C12 DNT 2 DNT C11 C11 C 0 1 N N N 89.739 96.174 103.777 4.710 0.098 0.685 C11 DNT 3 DNT C9 C9 C 0 1 N N N 88.859 95.933 104.997 3.703 -0.475 -0.314 C9 DNT 4 DNT C8 C8 C 0 1 N N N 89.457 95.709 106.249 2.295 -0.004 0.054 C8 DNT 5 DNT C7 C7 C 0 1 N N S 88.869 95.469 107.463 1.288 -0.576 -0.945 C7 DNT 6 DNT C10 C10 C 0 1 N N N 89.494 95.217 108.840 1.559 0.007 -2.333 C10 DNT 7 DNT C6 C6 C 0 1 Y N N 87.317 95.435 107.458 -0.110 -0.215 -0.513 C6 DNT 8 DNT C1 C1 C 0 1 Y N N 86.520 96.701 107.261 -1.032 -1.214 -0.239 C1 DNT 9 DNT O1 O1 O 0 1 N N N 87.151 97.794 107.090 -0.675 -2.520 -0.356 O1 DNT 10 DNT C2 C2 C 0 1 Y N N 84.991 96.692 107.241 -2.317 -0.878 0.164 C2 DNT 11 DNT C3 C3 C 0 1 Y N N 84.302 95.452 107.440 -2.677 0.451 0.281 C3 DNT 12 DNT C4 C4 C 0 1 Y N N 85.086 94.151 107.651 -1.757 1.445 0.003 C4 DNT 13 DNT C5 C5 C 0 1 Y N N 86.621 94.214 107.653 -0.475 1.113 -0.394 C5 DNT 14 DNT N4 N4 N 1 1 N N N 84.456 93.058 107.830 -2.146 2.868 0.129 N4 DNT 15 DNT O61 O61 O -1 1 N N N 83.147 93.065 107.817 -1.337 3.744 -0.116 O61 DNT 16 DNT O41 O41 O 0 1 N N N 85.045 91.933 108.027 -3.275 3.161 0.479 O41 DNT 17 DNT N6 N6 N 1 1 N N N 84.372 97.781 107.070 -3.301 -1.942 0.463 N6 DNT 18 DNT O62 O62 O -1 1 N N N 84.983 98.901 106.890 -4.430 -1.646 0.813 O62 DNT 19 DNT O42 O42 O 0 1 N N N 83.080 97.796 107.059 -2.983 -3.113 0.360 O42 DNT 20 DNT H131 1H13 H 0 0 N N N 89.265 96.800 100.294 7.088 1.288 1.287 H131 DNT 21 DNT H132 2H13 H 0 0 N N N 90.517 97.477 101.429 6.878 -0.147 2.319 H132 DNT 22 DNT H133 3H13 H 0 0 N N N 90.531 95.788 101.123 8.129 -0.137 1.053 H133 DNT 23 DNT H121 1H12 H 0 0 N N N 88.274 97.247 102.600 6.366 -0.028 -0.687 H121 DNT 24 DNT H122 2H12 H 0 0 N N N 88.287 95.558 102.294 6.157 -1.462 0.345 H122 DNT 25 DNT H111 1H11 H 0 0 N N N 90.467 95.338 103.658 4.463 -0.248 1.689 H111 DNT 26 DNT H112 2H11 H 0 0 N N N 90.439 97.019 103.971 4.672 1.186 0.656 H112 DNT 27 DNT H91 1H9 H 0 1 N N N 88.142 96.782 105.091 3.951 -0.129 -1.318 H91 DNT 28 DNT H92 2H9 H 0 1 N N N 88.168 95.085 104.775 3.741 -1.564 -0.285 H92 DNT 29 DNT H81 1H8 H 0 1 N N N 90.160 94.858 106.090 2.047 -0.350 1.058 H81 DNT 30 DNT H82 2H8 H 0 1 N N N 90.127 96.584 106.415 2.257 1.085 0.025 H82 DNT 31 DNT H7 H7 H 0 1 N N N 89.979 95.544 107.402 1.388 -1.661 -0.981 H7 DNT 32 DNT H101 1H10 H 0 0 N N N 89.015 95.021 109.828 2.570 -0.254 -2.646 H101 DNT 33 DNT H102 2H10 H 0 0 N N N 90.192 94.361 108.685 0.842 -0.401 -3.045 H102 DNT 34 DNT H103 3H10 H 0 0 N N N 90.165 96.090 109.014 1.459 1.092 -2.297 H103 DNT 35 DNT HO1 HO1 H 0 1 N N N 86.649 98.591 106.966 -0.879 -2.785 -1.263 HO1 DNT 36 DNT H3 H3 H 0 1 N N N 83.200 95.497 107.431 -3.678 0.713 0.591 H3 DNT 37 DNT H5 H5 H 0 1 N N N 87.262 93.329 107.803 0.241 1.891 -0.611 H5 DNT 38 # 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 DNT C13 C12 SING N N 1 DNT C13 H131 SING N N 2 DNT C13 H132 SING N N 3 DNT C13 H133 SING N N 4 DNT C12 C11 SING N N 5 DNT C12 H121 SING N N 6 DNT C12 H122 SING N N 7 DNT C11 C9 SING N N 8 DNT C11 H111 SING N N 9 DNT C11 H112 SING N N 10 DNT C9 C8 SING N N 11 DNT C9 H91 SING N N 12 DNT C9 H92 SING N N 13 DNT C8 C7 SING N N 14 DNT C8 H81 SING N N 15 DNT C8 H82 SING N N 16 DNT C7 C10 SING N N 17 DNT C7 C6 SING N N 18 DNT C7 H7 SING N N 19 DNT C10 H101 SING N N 20 DNT C10 H102 SING N N 21 DNT C10 H103 SING N N 22 DNT C6 C1 DOUB Y N 23 DNT C6 C5 SING Y N 24 DNT C1 O1 SING N N 25 DNT C1 C2 SING Y N 26 DNT O1 HO1 SING N N 27 DNT C2 C3 DOUB Y N 28 DNT C2 N6 SING N N 29 DNT C3 C4 SING Y N 30 DNT C3 H3 SING N N 31 DNT C4 C5 DOUB Y N 32 DNT C4 N4 SING N N 33 DNT C5 H5 SING N N 34 DNT N4 O61 SING N N 35 DNT N4 O41 DOUB N N 36 DNT N6 O62 SING N N 37 DNT N6 O42 DOUB N N 38 # 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 DNT SMILES ACDLabs 10.04 "[O-][N+](=O)c1cc(cc(c1O)C(CCCCC)C)[N+]([O-])=O" DNT SMILES_CANONICAL CACTVS 3.341 "CCCCC[C@H](C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O" DNT SMILES CACTVS 3.341 "CCCCC[CH](C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O" DNT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]" DNT SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]" DNT InChI InChI 1.03 "InChI=1S/C13H18N2O5/c1-3-4-5-6-9(2)11-7-10(14(17)18)8-12(13(11)16)15(19)20/h7-9,16H,3-6H2,1-2H3" DNT InChIKey InChI 1.03 RROCMCBQTUYDSD-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 DNT "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(1S)-1-methylhexyl]-4,6-dinitrophenol" DNT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-heptan-2-yl-4,6-dinitro-phenol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DNT "Create component" 2003-02-10 RCSB DNT "Modify descriptor" 2011-06-04 RCSB #