data_NUZ # _chem_comp.id NUZ _chem_comp.name "[4-(2-chloro-4-nitrophenyl)piperazin-1-yl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H19 Cl N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms nucleozin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-16 _chem_comp.pdbx_modified_date 2021-03-01 _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 426.853 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NUZ _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 4X9A _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 NUZ CAI C1 C 0 1 Y N N -26.490 26.466 28.868 6.232 0.694 -0.595 CAI NUZ 1 NUZ CAG C2 C 0 1 Y N N -25.799 25.578 29.696 6.764 1.962 -0.475 CAG NUZ 2 NUZ CAF C3 C 0 1 Y N N -25.264 26.007 30.907 5.938 3.037 -0.200 CAF NUZ 3 NUZ CAH C4 C 0 1 Y N N -25.424 27.339 31.280 4.577 2.849 -0.044 CAH NUZ 4 NUZ CAJ C5 C 0 1 Y N N -26.121 28.216 30.445 4.034 1.586 -0.163 CAJ NUZ 5 NUZ CAW C6 C 0 1 Y N N -26.660 27.814 29.226 4.861 0.498 -0.440 CAW NUZ 6 NUZ CAZ C7 C 0 1 Y N N -27.378 28.644 28.326 4.284 -0.862 -0.567 CAZ NUZ 7 NUZ NAR N1 N 0 1 Y N N -28.067 28.048 27.336 4.672 -1.819 -1.372 NAR NUZ 8 NUZ OAS O1 O 0 1 Y N N -28.714 28.984 26.534 4.005 -2.816 -1.246 OAS NUZ 9 NUZ CAU C8 C 0 1 Y N N -28.411 30.192 27.066 3.045 -2.699 -0.325 CAU NUZ 10 NUZ CAA C9 C 0 1 N N N -28.940 31.499 26.461 2.046 -3.754 0.073 CAA NUZ 11 NUZ CBA C10 C 0 1 Y N N -27.579 30.069 28.187 3.151 -1.433 0.192 CBA NUZ 12 NUZ CAT C11 C 0 1 N N N -27.163 31.460 28.875 2.333 -0.796 1.237 CAT NUZ 13 NUZ OAB O2 O 0 1 N N N -27.512 32.466 28.249 2.658 -0.889 2.405 OAB NUZ 14 NUZ NBB N2 N 0 1 N N N -26.505 31.812 30.026 1.223 -0.109 0.900 NBB NUZ 15 NUZ CAO C12 C 0 1 N N N -25.969 30.835 31.006 0.808 0.011 -0.506 CAO NUZ 16 NUZ CAQ C13 C 0 1 N N N -24.992 31.399 32.063 -0.665 -0.399 -0.615 CAQ NUZ 17 NUZ CAN C14 C 0 1 N N N -26.373 33.307 30.252 0.391 0.534 1.928 CAN NUZ 18 NUZ CAP C15 C 0 1 N N N -25.405 33.784 31.355 -1.064 0.103 1.718 CAP NUZ 19 NUZ NBC N3 N 0 1 N N N -25.306 32.794 32.440 -1.460 0.388 0.336 NBC NUZ 20 NUZ CAY C16 C 0 1 Y N N -25.419 33.130 33.820 -2.827 0.161 0.154 CAY NUZ 21 NUZ CAV C17 C 0 1 Y N N -26.388 34.010 34.369 -3.671 1.217 -0.172 CAV NUZ 22 NUZ CAM C18 C 0 1 Y N N -26.399 34.250 35.745 -5.022 0.989 -0.352 CAM NUZ 23 NUZ CL1 CL1 CL 0 0 N N N -27.607 34.850 33.457 -3.027 2.820 -0.352 CL1 NUZ 24 NUZ CAL C19 C 0 1 Y N N -24.502 32.526 34.691 -3.345 -1.120 0.291 CAL NUZ 25 NUZ CAK C20 C 0 1 Y N N -24.524 32.778 36.063 -4.697 -1.340 0.110 CAK NUZ 26 NUZ CAX C21 C 0 1 Y N N -25.478 33.644 36.595 -5.534 -0.287 -0.209 CAX NUZ 27 NUZ NBD N4 N 1 1 N N N -25.524 33.900 37.904 -6.982 -0.527 -0.402 NBD NUZ 28 NUZ OAD O3 O -1 1 N N N -25.789 35.166 38.339 -7.720 0.399 -0.688 OAD NUZ 29 NUZ OAC O4 O 0 1 N N N -25.336 32.899 38.814 -7.435 -1.651 -0.276 OAC NUZ 30 NUZ H1 H1 H 0 1 N N N -26.901 26.110 27.935 6.877 -0.144 -0.814 H1 NUZ 31 NUZ H2 H2 H 0 1 N N N -25.679 24.548 29.393 7.826 2.115 -0.596 H2 NUZ 32 NUZ H3 H3 H 0 1 N N N -24.733 25.318 31.547 6.359 4.028 -0.106 H3 NUZ 33 NUZ H4 H4 H 0 1 N N N -25.010 27.693 32.213 3.937 3.692 0.171 H4 NUZ 34 NUZ H5 H5 H 0 1 N N N -26.246 29.243 30.756 2.971 1.440 -0.041 H5 NUZ 35 NUZ H6 H6 H 0 1 N N N -29.562 31.272 25.583 2.218 -4.657 -0.512 H6 NUZ 36 NUZ H7 H7 H 0 1 N N N -29.544 32.031 27.210 2.160 -3.981 1.133 H7 NUZ 37 NUZ H8 H8 H 0 1 N N N -28.093 32.131 26.157 1.036 -3.387 -0.113 H8 NUZ 38 NUZ H9 H9 H 0 1 N N N -26.822 30.392 31.540 0.927 1.043 -0.836 H9 NUZ 39 NUZ H10 H10 H 0 1 N N N -25.440 30.051 30.444 1.418 -0.647 -1.125 H10 NUZ 40 NUZ H11 H11 H 0 1 N N N -25.046 30.770 32.964 -1.020 -0.211 -1.629 H11 NUZ 41 NUZ H12 H12 H 0 1 N N N -23.972 31.366 31.653 -0.765 -1.459 -0.385 H12 NUZ 42 NUZ H13 H13 H 0 1 N N N -26.037 33.754 29.305 0.726 0.222 2.918 H13 NUZ 43 NUZ H14 H14 H 0 1 N N N -27.373 33.690 30.504 0.469 1.617 1.837 H14 NUZ 44 NUZ H15 H15 H 0 1 N N N -24.408 33.937 30.916 -1.158 -0.966 1.911 H15 NUZ 45 NUZ H16 H16 H 0 1 N N N -25.773 34.735 31.769 -1.709 0.655 2.401 H16 NUZ 46 NUZ H17 H17 H 0 1 N N N -27.138 34.920 36.158 -5.678 1.809 -0.605 H17 NUZ 47 NUZ H18 H18 H 0 1 N N N -23.761 31.850 34.291 -2.692 -1.943 0.539 H18 NUZ 48 NUZ H19 H19 H 0 1 N N N -23.803 32.303 36.712 -5.100 -2.336 0.217 H19 NUZ 49 # # 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 NUZ CAA CAU SING N N 1 NUZ OAS CAU SING Y N 2 NUZ OAS NAR SING Y N 3 NUZ CAU CBA DOUB Y N 4 NUZ NAR CAZ DOUB Y N 5 NUZ CBA CAZ SING Y N 6 NUZ CBA CAT SING N N 7 NUZ OAB CAT DOUB N N 8 NUZ CAZ CAW SING N N 9 NUZ CAI CAW DOUB Y N 10 NUZ CAI CAG SING Y N 11 NUZ CAT NBB SING N N 12 NUZ CAW CAJ SING Y N 13 NUZ CAG CAF DOUB Y N 14 NUZ NBB CAN SING N N 15 NUZ NBB CAO SING N N 16 NUZ CAN CAP SING N N 17 NUZ CAJ CAH DOUB Y N 18 NUZ CAF CAH SING Y N 19 NUZ CAO CAQ SING N N 20 NUZ CAP NBC SING N N 21 NUZ CAQ NBC SING N N 22 NUZ NBC CAY SING N N 23 NUZ CL1 CAV SING N N 24 NUZ CAY CAV DOUB Y N 25 NUZ CAY CAL SING Y N 26 NUZ CAV CAM SING Y N 27 NUZ CAL CAK DOUB Y N 28 NUZ CAM CAX DOUB Y N 29 NUZ CAK CAX SING Y N 30 NUZ CAX NBD SING N N 31 NUZ NBD OAD SING N N 32 NUZ NBD OAC DOUB N N 33 NUZ CAI H1 SING N N 34 NUZ CAG H2 SING N N 35 NUZ CAF H3 SING N N 36 NUZ CAH H4 SING N N 37 NUZ CAJ H5 SING N N 38 NUZ CAA H6 SING N N 39 NUZ CAA H7 SING N N 40 NUZ CAA H8 SING N N 41 NUZ CAO H9 SING N N 42 NUZ CAO H10 SING N N 43 NUZ CAQ H11 SING N N 44 NUZ CAQ H12 SING N N 45 NUZ CAN H13 SING N N 46 NUZ CAN H14 SING N N 47 NUZ CAP H15 SING N N 48 NUZ CAP H16 SING N N 49 NUZ CAM H17 SING N N 50 NUZ CAL H18 SING N N 51 NUZ CAK H19 SING N N 52 # # 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 NUZ SMILES ACDLabs 12.01 "[O-][N+](=O)c1ccc(c(Cl)c1)N4CCN(C(=O)c3c(onc3c2ccccc2)C)CC4" NUZ InChI InChI 1.03 "InChI=1S/C21H19ClN4O4/c1-14-19(20(23-30-14)15-5-3-2-4-6-15)21(27)25-11-9-24(10-12-25)18-8-7-16(26(28)29)13-17(18)22/h2-8,13H,9-12H2,1H3" NUZ InChIKey InChI 1.03 OWXBJAPOSQSWAO-UHFFFAOYSA-N NUZ SMILES_CANONICAL CACTVS 3.385 "Cc1onc(c2ccccc2)c1C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O" NUZ SMILES CACTVS 3.385 "Cc1onc(c2ccccc2)c1C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O" NUZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(c(no1)c2ccccc2)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O-]" NUZ SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(c(no1)c2ccccc2)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[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 NUZ "SYSTEMATIC NAME" ACDLabs 12.01 "[4-(2-chloro-4-nitrophenyl)piperazin-1-yl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone" NUZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[4-(2-chloranyl-4-nitro-phenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NUZ "Create component" 2014-12-16 PDBJ NUZ "Initial release" 2015-12-16 RCSB NUZ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NUZ _pdbx_chem_comp_synonyms.name nucleozin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##