data_NPP # _chem_comp.id NPP _chem_comp.name "N-(2-AMINO-ETHYL)-4,6-DINITRO-N'-(2,2,6,6-TETRAMETHYL-1-OXY-PIPERIDIN-4-YL)-BENZENE-1,3-DIAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H27 N6 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 1999-07-08 _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 395.433 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NPP _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 1BAF _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 NPP N1 N1 N 0 1 N N N -5.342 62.740 178.172 4.350 0.060 -0.368 N1 NPP 1 NPP O1 O1 O -1 1 N N N -4.983 63.899 177.892 5.276 1.172 -0.153 O1 NPP 2 NPP C2 C2 C 0 1 N N N -4.881 61.594 177.267 4.033 -0.511 0.918 C2 NPP 3 NPP CM1 CM1 C 0 1 N N N -5.488 61.726 175.869 3.831 0.575 1.983 CM1 NPP 4 NPP CM2 CM2 C 0 1 N N N -3.358 61.631 177.122 5.246 -1.359 1.372 CM2 NPP 5 NPP C3 C3 C 0 1 N N N -5.225 60.245 177.862 2.821 -1.438 0.901 C3 NPP 6 NPP C4 C4 C 0 1 N N N -5.203 60.298 179.361 1.636 -0.748 0.226 C4 NPP 7 NPP C5 C5 C 0 1 N N N -6.401 61.087 179.764 2.049 -0.388 -1.202 C5 NPP 8 NPP C6 C6 C 0 1 N N N -6.227 62.539 179.401 3.262 0.538 -1.184 C6 NPP 9 NPP CM3 CM3 C 0 1 N N N -5.575 63.144 180.639 3.773 0.643 -2.642 CM3 NPP 10 NPP CM4 CM4 C 0 1 N N N -7.577 63.201 179.147 2.822 1.947 -0.769 CM4 NPP 11 NPP N2 N2 N 0 1 N N N -5.252 58.927 179.943 0.496 -1.672 0.183 N2 NPP 12 NPP C7 C7 C 0 1 Y N N -4.477 58.577 181.164 -0.807 -1.173 0.115 C7 NPP 13 NPP C8 C8 C 0 1 Y N N -4.528 57.295 181.661 -1.878 -2.043 -0.048 C8 NPP 14 NPP N3 N3 N 1 1 N N N -5.244 56.165 181.014 -1.638 -3.500 -0.144 N3 NPP 15 NPP O2 O2 O -1 1 N N N -5.302 55.071 181.576 -0.665 -3.919 -0.746 O2 NPP 16 NPP O3 O3 O 0 1 N N N -5.813 56.325 179.954 -2.414 -4.281 0.378 O3 NPP 17 NPP C9 C9 C 0 1 Y N N -3.852 56.978 182.772 -3.167 -1.549 -0.110 C9 NPP 18 NPP C10 C10 C 0 1 Y N N -3.113 57.895 183.412 -3.395 -0.190 -0.021 C10 NPP 19 NPP N4 N4 N 1 1 N N N -2.361 57.345 184.567 -4.777 0.334 -0.094 N4 NPP 20 NPP O4 O4 O -1 1 N N N -2.511 56.153 184.869 -5.690 -0.281 0.428 O4 NPP 21 NPP O5 O5 O 0 1 N N N -1.598 58.054 185.212 -5.002 1.381 -0.675 O5 NPP 22 NPP C11 C11 C 0 1 Y N N -3.046 59.194 182.944 -2.327 0.686 0.137 C11 NPP 23 NPP C12 C12 C 0 1 Y N N -3.734 59.530 181.811 -1.032 0.194 0.205 C12 NPP 24 NPP N5 N5 N 0 1 N N N -2.281 60.249 183.668 -2.559 2.061 0.226 N5 NPP 25 NPP C13 C13 C 0 1 N N N -2.400 61.709 183.312 -1.429 2.993 0.264 C13 NPP 26 NPP C14 C14 C 0 1 N N N -1.461 62.556 184.207 -1.954 4.427 0.363 C14 NPP 27 NPP N6 N6 N 0 1 N N N -2.169 63.413 185.159 -0.821 5.361 0.400 N6 NPP 28 NPP HM11 1HM1 H 0 0 N N N -5.152 60.891 175.210 4.730 1.189 2.051 HM11 NPP 29 NPP HM12 2HM1 H 0 0 N N N -6.599 61.799 175.907 2.983 1.202 1.706 HM12 NPP 30 NPP HM13 3HM1 H 0 0 N N N -5.269 62.721 175.417 3.637 0.106 2.947 HM13 NPP 31 NPP HM21 1HM2 H 0 0 N N N -3.022 60.796 176.463 5.035 -1.804 2.345 HM21 NPP 32 NPP HM22 2HM2 H 0 0 N N N -2.994 62.621 176.762 5.431 -2.148 0.644 HM22 NPP 33 NPP HM23 3HM2 H 0 0 N N N -2.841 61.619 178.110 6.127 -0.721 1.448 HM23 NPP 34 NPP H31 1H3 H 0 1 N N N -6.199 59.862 177.478 3.069 -2.351 0.355 H31 NPP 35 NPP H32 2H3 H 0 1 N N N -4.560 59.440 177.469 2.551 -1.703 1.926 H32 NPP 36 NPP H4 H4 H 0 1 N N N -4.263 60.767 179.734 1.349 0.144 0.776 H4 NPP 37 NPP H51 1H5 H 0 1 N N N -7.339 60.663 179.335 2.295 -1.301 -1.748 H51 NPP 38 NPP H52 2H5 H 0 1 N N N -6.637 60.956 180.845 1.217 0.110 -1.705 H52 NPP 39 NPP HM31 1HM3 H 0 0 N N N -6.220 62.997 181.536 2.985 1.051 -3.275 HM31 NPP 40 NPP HM32 2HM3 H 0 0 N N N -4.546 62.745 180.800 4.643 1.298 -2.676 HM32 NPP 41 NPP HM33 3HM3 H 0 0 N N N -5.316 64.217 180.487 4.050 -0.348 -3.002 HM33 NPP 42 NPP HM41 1HM4 H 0 0 N N N -8.222 63.054 180.044 2.378 1.911 0.226 HM41 NPP 43 NPP HM42 2HM4 H 0 0 N N N -7.478 64.274 178.863 3.688 2.609 -0.757 HM42 NPP 44 NPP HM43 3HM4 H 0 0 N N N -8.060 62.837 178.210 2.088 2.324 -1.481 HM43 NPP 45 NPP HN2 HN2 H 0 1 N N N -5.000 58.264 179.209 0.648 -2.630 0.202 HN2 NPP 46 NPP H9 H9 H 0 1 N N N -3.904 55.948 183.164 -3.998 -2.228 -0.233 H9 NPP 47 NPP H12 H12 H 0 1 N N N -3.690 60.561 181.422 -0.201 0.873 0.328 H12 NPP 48 NPP HN5 HN5 H 0 1 N N N -1.292 59.999 183.628 -3.467 2.398 0.264 HN5 NPP 49 NPP H131 1H13 H 0 0 N N N -2.216 61.889 182.227 -0.806 2.773 1.131 H131 NPP 50 NPP H132 2H13 H 0 0 N N N -3.455 62.065 183.361 -0.838 2.884 -0.645 H132 NPP 51 NPP H141 1H14 H 0 0 N N N -0.727 61.903 184.735 -2.577 4.646 -0.505 H141 NPP 52 NPP H142 2H14 H 0 0 N N N -0.759 63.157 183.582 -2.545 4.535 1.272 H142 NPP 53 NPP HN61 1HN6 H 0 0 N N N -1.550 63.970 185.748 -1.212 6.289 0.465 HN61 NPP 54 NPP HN62 2HN6 H 0 0 N N N -2.810 62.862 185.730 -0.333 5.191 1.267 HN62 NPP 55 # 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 NPP N1 O1 SING N N 1 NPP N1 C2 SING N N 2 NPP N1 C6 SING N N 3 NPP C2 CM1 SING N N 4 NPP C2 CM2 SING N N 5 NPP C2 C3 SING N N 6 NPP CM1 HM11 SING N N 7 NPP CM1 HM12 SING N N 8 NPP CM1 HM13 SING N N 9 NPP CM2 HM21 SING N N 10 NPP CM2 HM22 SING N N 11 NPP CM2 HM23 SING N N 12 NPP C3 C4 SING N N 13 NPP C3 H31 SING N N 14 NPP C3 H32 SING N N 15 NPP C4 C5 SING N N 16 NPP C4 N2 SING N N 17 NPP C4 H4 SING N N 18 NPP C5 C6 SING N N 19 NPP C5 H51 SING N N 20 NPP C5 H52 SING N N 21 NPP C6 CM3 SING N N 22 NPP C6 CM4 SING N N 23 NPP CM3 HM31 SING N N 24 NPP CM3 HM32 SING N N 25 NPP CM3 HM33 SING N N 26 NPP CM4 HM41 SING N N 27 NPP CM4 HM42 SING N N 28 NPP CM4 HM43 SING N N 29 NPP N2 C7 SING N N 30 NPP N2 HN2 SING N N 31 NPP C7 C8 DOUB Y N 32 NPP C7 C12 SING Y N 33 NPP C8 N3 SING N N 34 NPP C8 C9 SING Y N 35 NPP N3 O2 SING N N 36 NPP N3 O3 DOUB N N 37 NPP C9 C10 DOUB Y N 38 NPP C9 H9 SING N N 39 NPP C10 N4 SING N N 40 NPP C10 C11 SING Y N 41 NPP N4 O4 SING N N 42 NPP N4 O5 DOUB N N 43 NPP C11 C12 DOUB Y N 44 NPP C11 N5 SING N N 45 NPP C12 H12 SING N N 46 NPP N5 C13 SING N N 47 NPP N5 HN5 SING N N 48 NPP C13 C14 SING N N 49 NPP C13 H131 SING N N 50 NPP C13 H132 SING N N 51 NPP C14 N6 SING N N 52 NPP C14 H141 SING N N 53 NPP C14 H142 SING N N 54 NPP N6 HN61 SING N N 55 NPP N6 HN62 SING N N 56 # 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 NPP SMILES ACDLabs 10.04 "[O-]N2C(CC(Nc1cc(NCCN)c([N+]([O-])=O)cc1[N+]([O-])=O)CC2(C)C)(C)C" NPP SMILES_CANONICAL CACTVS 3.341 "CC1(C)CC(CC(C)(C)N1[O-])Nc2cc(NCCN)c(cc2[N+]([O-])=O)[N+]([O-])=O" NPP SMILES CACTVS 3.341 "CC1(C)CC(CC(C)(C)N1[O-])Nc2cc(NCCN)c(cc2[N+]([O-])=O)[N+]([O-])=O" NPP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1(CC(CC(N1[O-])(C)C)Nc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCN)C" NPP SMILES "OpenEye OEToolkits" 1.5.0 "CC1(CC(CC(N1[O-])(C)C)Nc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCN)C" NPP InChI InChI 1.03 "InChI=1S/C17H27N6O5/c1-16(2)9-11(10-17(3,4)23(16)28)20-13-7-12(19-6-5-18)14(21(24)25)8-15(13)22(26)27/h7-8,11,19-20H,5-6,9-10,18H2,1-4H3/q-1" NPP InChIKey InChI 1.03 FOFORQYTEPGQOY-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 NPP "SYSTEMATIC NAME" ACDLabs 10.04 "4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino)-2,2,6,6-tetramethylpiperidin-1-olate" NPP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(2-aminoethyl)-4,6-dinitro-N'-(2,2,6,6-tetramethyl-1-oxido-piperidin-4-yl)benzene-1,3-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NPP "Create component" 1999-07-08 RCSB NPP "Modify descriptor" 2011-06-04 RCSB #