data_5MZ # _chem_comp.id 5MZ _chem_comp.name "3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]aniline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 Cl N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-04 _chem_comp.pdbx_modified_date 2012-03-16 _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 209.632 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5MZ _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 3RDB _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 5MZ NAA NAA N 0 1 N N N 1.390 15.333 23.557 4.698 -1.275 -0.507 NAA 5MZ 1 5MZ CLAB CLAB CL 0 0 N N N -5.200 13.431 21.413 -4.373 0.486 -0.792 CLAB 5MZ 2 5MZ CAC CAC C 0 1 Y N N 1.884 16.617 20.176 3.009 1.928 0.139 CAC 5MZ 3 5MZ CAD CAD C 0 1 Y N N 2.111 16.270 21.492 4.004 1.004 -0.115 CAD 5MZ 4 5MZ CAE CAE C 0 1 Y N N 0.658 16.303 19.611 1.696 1.518 0.260 CAE 5MZ 5 5MZ CAF CAF C 0 1 Y N N -0.071 15.346 21.697 2.372 -0.762 -0.130 CAF 5MZ 6 5MZ CAG CAG C 0 1 N N N -4.748 13.663 19.694 -3.576 0.108 0.780 CAG 5MZ 7 5MZ NAH NAH N 0 1 Y N N -1.871 15.612 18.549 -0.483 -1.497 0.154 NAH 5MZ 8 5MZ NAI NAI N 0 1 Y N N -2.465 14.606 20.408 -1.110 0.520 0.503 NAI 5MZ 9 5MZ OAJ OAJ O 0 1 Y N N -3.115 15.041 18.355 -1.686 -1.521 0.312 OAJ 5MZ 10 5MZ CAK CAK C 0 1 Y N N 1.162 15.630 22.274 3.689 -0.343 -0.250 CAK 5MZ 11 5MZ CAL CAL C 0 1 Y N N -0.316 15.688 20.388 1.370 0.170 0.126 CAL 5MZ 12 5MZ CAM CAM C 0 1 Y N N -3.444 14.425 19.528 -2.143 -0.285 0.536 CAM 5MZ 13 5MZ CAN CAN C 0 1 Y N N -1.521 15.341 19.816 -0.041 -0.271 0.256 CAN 5MZ 14 5MZ HNAA HNAA H 0 0 N N N 0.588 14.877 23.942 5.619 -0.981 -0.592 HNAA 5MZ 15 5MZ HNAB HNAB H 0 0 N N N 2.182 14.726 23.623 4.478 -2.215 -0.598 HNAB 5MZ 16 5MZ HAC HAC H 0 1 N N N 2.645 17.122 19.599 3.259 2.973 0.247 HAC 5MZ 17 5MZ HAD HAD H 0 1 N N N 3.069 16.507 21.931 5.030 1.329 -0.208 HAD 5MZ 18 5MZ HAE HAE H 0 1 N N N 0.461 16.535 18.575 0.920 2.244 0.458 HAE 5MZ 19 5MZ HAF HAF H 0 1 N N N -0.838 14.856 22.278 2.125 -1.808 -0.235 HAF 5MZ 20 5MZ HAG HAG H 0 1 N N N -4.633 12.673 19.228 -3.607 0.988 1.424 HAG 5MZ 21 5MZ HAGA HAGA H 0 0 N N N -5.548 14.232 19.198 -4.102 -0.715 1.265 HAGA 5MZ 22 # 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 5MZ NAA CAK SING N N 1 5MZ CLAB CAG SING N N 2 5MZ CAC CAD DOUB Y N 3 5MZ CAC CAE SING Y N 4 5MZ CAD CAK SING Y N 5 5MZ CAE CAL DOUB Y N 6 5MZ CAF CAK DOUB Y N 7 5MZ CAF CAL SING Y N 8 5MZ CAG CAM SING N N 9 5MZ NAH OAJ SING Y N 10 5MZ NAH CAN DOUB Y N 11 5MZ NAI CAM DOUB Y N 12 5MZ NAI CAN SING Y N 13 5MZ OAJ CAM SING Y N 14 5MZ CAL CAN SING Y N 15 5MZ NAA HNAA SING N N 16 5MZ NAA HNAB SING N N 17 5MZ CAC HAC SING N N 18 5MZ CAD HAD SING N N 19 5MZ CAE HAE SING N N 20 5MZ CAF HAF SING N N 21 5MZ CAG HAG SING N N 22 5MZ CAG HAGA SING N N 23 # 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 5MZ SMILES ACDLabs 12.01 "ClCc1nc(no1)c2cc(ccc2)N" 5MZ SMILES_CANONICAL CACTVS 3.370 "Nc1cccc(c1)c2noc(CCl)n2" 5MZ SMILES CACTVS 3.370 "Nc1cccc(c1)c2noc(CCl)n2" 5MZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)N)c2nc(on2)CCl" 5MZ SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)N)c2nc(on2)CCl" 5MZ InChI InChI 1.03 "InChI=1S/C9H8ClN3O/c10-5-8-12-9(13-14-8)6-2-1-3-7(11)4-6/h1-4H,5,11H2" 5MZ InChIKey InChI 1.03 AHCZAZOXRKPNHL-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 5MZ "SYSTEMATIC NAME" ACDLabs 12.01 "3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]aniline" 5MZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]aniline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5MZ "Create component" 2011-04-04 RCSB 5MZ "Modify aromatic_flag" 2011-06-04 RCSB 5MZ "Modify descriptor" 2011-06-04 RCSB #