data_NP7 # _chem_comp.id NP7 _chem_comp.name "2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 Cl N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-08 _chem_comp.pdbx_modified_date 2011-08-26 _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 374.821 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NP7 _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 3SMR _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 NP7 CAA CAA C 0 1 N N N 123.343 44.761 29.250 -4.636 4.319 -0.386 CAA NP7 1 NP7 OAB OAB O 0 1 N N N 125.586 42.579 22.503 2.000 -0.987 -0.387 OAB NP7 2 NP7 OAC OAC O 0 1 N N N 127.400 48.461 20.192 -1.440 -5.472 0.006 OAC NP7 3 NP7 OAD OAD O -1 1 N N N 127.217 46.128 19.517 0.532 -4.849 0.420 OAD NP7 4 NP7 CLAE CLAE CL 0 0 N N N 124.424 40.320 24.183 4.434 -0.453 -0.901 CLAE NP7 5 NP7 CAF CAF C 0 1 Y N N 120.919 40.521 22.285 4.376 3.282 0.517 CAF NP7 6 NP7 CAG CAG C 0 1 Y N N 120.999 41.752 21.637 3.071 3.427 0.954 CAG NP7 7 NP7 CAH CAH C 0 1 Y N N 121.987 40.089 23.067 4.794 2.092 -0.052 CAH NP7 8 NP7 CAI CAI C 0 1 Y N N 122.139 42.549 21.770 2.177 2.385 0.825 CAI NP7 9 NP7 CAJ CAJ C 0 1 Y N N 126.752 47.521 22.802 -2.395 -2.861 -0.108 CAJ NP7 10 NP7 CAK CAK C 0 1 Y N N 126.193 47.160 24.026 -2.810 -1.543 -0.152 CAK NP7 11 NP7 CAL CAL C 0 1 Y N N 125.581 45.708 21.754 -0.154 -2.153 0.363 CAL NP7 12 NP7 CAM CAM C 0 1 N N N 123.566 46.344 27.502 -3.717 2.561 1.002 CAM NP7 13 NP7 CAN CAN C 0 1 N N N 124.225 44.039 27.144 -3.166 2.655 -1.352 CAN NP7 14 NP7 CAO CAO C 0 1 N N N 124.444 46.877 26.365 -3.346 1.076 1.030 CAO NP7 15 NP7 CAP CAP C 0 1 N N N 125.101 44.394 25.939 -2.795 1.170 -1.325 CAP NP7 16 NP7 NAQ NAQ N 0 1 N N N 124.172 44.297 22.954 0.366 0.199 0.538 NAQ NP7 17 NP7 CAR CAR C 0 1 N N N 124.451 43.025 22.676 1.638 0.060 0.112 CAR NP7 18 NP7 CAS CAS C 0 1 Y N N 123.124 40.888 23.202 3.909 1.040 -0.187 CAS NP7 19 NP7 CAT CAT C 0 1 Y N N 126.447 46.796 21.659 -1.071 -3.165 0.149 CAT NP7 20 NP7 CAU CAU C 0 1 Y N N 125.027 45.327 22.981 -0.561 -0.828 0.321 CAU NP7 21 NP7 CAV CAV C 0 1 Y N N 123.207 42.122 22.562 2.590 1.181 0.252 CAV NP7 22 NP7 CAW CAW C 0 1 Y N N 125.316 46.084 24.131 -1.897 -0.521 0.062 CAW NP7 23 NP7 NAX NAX N 0 1 N N N 124.189 45.154 28.112 -4.198 2.918 -0.340 NAX NP7 24 NP7 NAY NAY N 0 1 N N N 124.842 45.781 25.431 -2.314 0.813 0.017 NAY NP7 25 NP7 NAZ NAZ N 1 1 N N N 126.993 47.128 20.481 -0.634 -4.579 0.194 NAZ NP7 26 NP7 HAA HAA H 0 1 N N N 123.772 43.873 29.737 -3.800 4.970 -0.130 HAA NP7 27 NP7 HAAA HAAA H 0 0 N N N 123.294 45.588 29.973 -4.987 4.557 -1.391 HAAA NP7 28 NP7 HAAB HAAB H 0 0 N N N 122.330 44.528 28.890 -5.447 4.470 0.327 HAAB NP7 29 NP7 HAF HAF H 0 1 N N N 120.036 39.907 22.182 5.071 4.103 0.616 HAF NP7 30 NP7 HAG HAG H 0 1 N N N 120.175 42.092 21.028 2.752 4.359 1.397 HAG NP7 31 NP7 HAH HAH H 0 1 N N N 121.936 39.135 23.570 5.813 1.986 -0.391 HAH NP7 32 NP7 HAI HAI H 0 1 N N N 122.194 43.499 21.258 1.159 2.500 1.167 HAI NP7 33 NP7 HAJ HAJ H 0 1 N N N 127.423 48.365 22.743 -3.109 -3.656 -0.270 HAJ NP7 34 NP7 HAK HAK H 0 1 N N N 126.445 47.726 24.911 -3.845 -1.309 -0.353 HAK NP7 35 NP7 HAL HAL H 0 1 N N N 125.333 45.149 20.864 0.879 -2.395 0.564 HAL NP7 36 NP7 HAM HAM H 0 1 N N N 123.451 47.125 28.268 -4.503 2.753 1.733 HAM NP7 37 NP7 HAMA HAMA H 0 0 N N N 122.579 46.070 27.100 -2.840 3.160 1.246 HAMA NP7 38 NP7 HAN HAN H 0 1 N N N 123.202 43.833 26.796 -2.282 3.255 -1.136 HAN NP7 39 NP7 HANA HANA H 0 0 N N N 124.639 43.148 27.638 -3.550 2.915 -2.339 HANA NP7 40 NP7 HAO HAO H 0 1 N N N 123.879 47.636 25.804 -2.962 0.816 2.016 HAO NP7 41 NP7 HAOA HAOA H 0 0 N N N 125.351 47.325 26.796 -4.230 0.476 0.813 HAOA NP7 42 NP7 HAP HAP H 0 1 N N N 126.156 44.325 26.242 -3.672 0.571 -1.568 HAP NP7 43 NP7 HAPA HAPA H 0 0 N N N 124.887 43.680 25.130 -2.009 0.978 -2.055 HAPA NP7 44 NP7 HNAQ HNAQ H 0 0 N N N 123.217 44.506 23.166 0.094 1.010 0.994 HNAQ NP7 45 # 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 NP7 CAA NAX SING N N 1 NP7 CAA HAA SING N N 2 NP7 CAA HAAA SING N N 3 NP7 CAA HAAB SING N N 4 NP7 OAB CAR DOUB N N 5 NP7 OAC NAZ DOUB N N 6 NP7 OAD NAZ SING N N 7 NP7 CLAE CAS SING N N 8 NP7 CAF CAG DOUB Y N 9 NP7 CAF CAH SING Y N 10 NP7 CAF HAF SING N N 11 NP7 CAG CAI SING Y N 12 NP7 CAG HAG SING N N 13 NP7 CAH CAS DOUB Y N 14 NP7 CAH HAH SING N N 15 NP7 CAI CAV DOUB Y N 16 NP7 CAI HAI SING N N 17 NP7 CAJ CAK DOUB Y N 18 NP7 CAJ CAT SING Y N 19 NP7 CAJ HAJ SING N N 20 NP7 CAK CAW SING Y N 21 NP7 CAK HAK SING N N 22 NP7 CAL CAT DOUB Y N 23 NP7 CAL CAU SING Y N 24 NP7 CAL HAL SING N N 25 NP7 CAM CAO SING N N 26 NP7 CAM NAX SING N N 27 NP7 CAM HAM SING N N 28 NP7 CAM HAMA SING N N 29 NP7 CAN CAP SING N N 30 NP7 CAN NAX SING N N 31 NP7 CAN HAN SING N N 32 NP7 CAN HANA SING N N 33 NP7 CAO NAY SING N N 34 NP7 CAO HAO SING N N 35 NP7 CAO HAOA SING N N 36 NP7 CAP NAY SING N N 37 NP7 CAP HAP SING N N 38 NP7 CAP HAPA SING N N 39 NP7 NAQ CAR SING N N 40 NP7 NAQ CAU SING N N 41 NP7 NAQ HNAQ SING N N 42 NP7 CAR CAV SING N N 43 NP7 CAS CAV SING Y N 44 NP7 CAT NAZ SING N N 45 NP7 CAU CAW DOUB Y N 46 NP7 CAW NAY SING N N 47 # 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 NP7 SMILES ACDLabs 12.01 "Clc1ccccc1C(=O)Nc3c(N2CCN(C)CC2)ccc([N+]([O-])=O)c3" NP7 InChI InChI 1.03 "InChI=1S/C18H19ClN4O3/c1-21-8-10-22(11-9-21)17-7-6-13(23(25)26)12-16(17)20-18(24)14-4-2-3-5-15(14)19/h2-7,12H,8-11H2,1H3,(H,20,24)" NP7 InChIKey InChI 1.03 WOGZFCMBPXJNFI-UHFFFAOYSA-N NP7 SMILES_CANONICAL CACTVS 3.370 "CN1CCN(CC1)c2ccc(cc2NC(=O)c3ccccc3Cl)[N+]([O-])=O" NP7 SMILES CACTVS 3.370 "CN1CCN(CC1)c2ccc(cc2NC(=O)c3ccccc3Cl)[N+]([O-])=O" NP7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CN1CCN(CC1)c2ccc(cc2NC(=O)c3ccccc3Cl)[N+](=O)[O-]" NP7 SMILES "OpenEye OEToolkits" 1.7.2 "CN1CCN(CC1)c2ccc(cc2NC(=O)c3ccccc3Cl)[N+](=O)[O-]" # 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 NP7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide" NP7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-chloranyl-N-[2-(4-methylpiperazin-1-yl)-5-nitro-phenyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NP7 "Create component" 2011-07-08 RCSB #