data_5LI # _chem_comp.id 5LI _chem_comp.name "2,3-dichloro-N-{2-[formyl(hydroxy)amino]ethyl}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 Cl2 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-14 _chem_comp.pdbx_modified_date 2011-07-22 _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 277.104 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5LI _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 3SW8 _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 5LI C1 C1 C 0 1 Y N N 25.139 -6.863 8.688 -2.517 2.576 -0.187 C1 5LI 1 5LI C2 C2 C 0 1 Y N N 25.520 -6.572 7.401 -1.291 1.948 -0.116 C2 5LI 2 5LI C3 C3 C 0 1 Y N N 25.286 -5.925 9.685 -3.683 1.831 -0.160 C3 5LI 3 5LI C4 C4 C 0 1 Y N N 26.049 -5.338 7.096 -1.227 0.557 -0.016 C4 5LI 4 5LI C5 C5 C 0 1 Y N N 25.819 -4.697 9.371 -3.629 0.452 -0.067 C5 5LI 5 5LI C6 C6 C 0 1 Y N N 26.205 -4.388 8.083 -2.406 -0.190 0.011 C6 5LI 6 5LI C7 C7 C 0 1 N N N 29.519 -2.186 4.880 5.419 -0.357 -0.938 C7 5LI 7 5LI C8 C8 C 0 1 N N N 26.435 -5.090 5.692 0.084 -0.122 0.061 C8 5LI 8 5LI C9 C9 C 0 1 N N N 28.130 -5.432 3.991 2.519 -0.070 0.110 C9 5LI 9 5LI C10 C10 C 0 1 N N N 28.303 -3.979 3.593 3.638 0.973 0.060 C10 5LI 10 5LI N11 N11 N 0 1 N N N 27.667 -5.568 5.351 1.220 0.603 0.034 N11 5LI 11 5LI N12 N12 N 0 1 N N N 29.447 -3.396 4.248 4.937 0.300 0.136 N12 5LI 12 5LI O13 O13 O 0 1 N N N 30.511 -1.720 5.418 6.495 -0.914 -0.875 O13 5LI 13 5LI O14 O14 O 0 1 N N N 25.680 -4.533 4.906 0.137 -1.333 0.148 O14 5LI 14 5LI O15 O15 O 0 1 N N N 30.635 -4.139 4.246 5.685 0.340 1.337 O15 5LI 15 5LI CL16 CL16 CL 0 0 N N N 25.981 -3.560 10.649 -5.097 -0.473 -0.033 CL16 5LI 16 5LI CL17 CL17 CL 0 0 N N N 26.871 -2.830 7.719 -2.338 -1.920 0.135 CL17 5LI 17 5LI H1 H1 H 0 1 N N N 24.722 -7.832 8.919 -2.567 3.652 -0.260 H1 5LI 18 5LI H2 H2 H 0 1 N N N 25.404 -7.314 6.625 -0.383 2.532 -0.138 H2 5LI 19 5LI H3 H3 H 0 1 N N N 24.987 -6.150 10.698 -4.640 2.329 -0.212 H3 5LI 20 5LI H7 H7 H 0 1 N N N 28.619 -1.590 4.906 4.848 -0.387 -1.854 H7 5LI 21 5LI H9 H9 H 0 1 N N N 27.391 -5.895 3.320 2.624 -0.755 -0.732 H9 5LI 22 5LI H9A H9A H 0 1 N N N 29.101 -5.940 3.898 2.585 -0.629 1.043 H9A 5LI 23 5LI H10 H10 H 0 1 N N N 28.447 -3.922 2.504 3.572 1.532 -0.873 H10 5LI 24 5LI H10A H10A H 0 0 N N N 27.402 -3.419 3.883 3.533 1.658 0.902 H10A 5LI 25 5LI HN11 HN11 H 0 0 N N N 28.244 -6.009 6.038 1.178 1.569 -0.036 HN11 5LI 26 5LI HO15 HO15 H 0 0 N N N 31.313 -3.653 4.700 6.528 -0.132 1.291 HO15 5LI 27 # 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 5LI C2 C1 DOUB Y N 1 5LI C1 C3 SING Y N 2 5LI C1 H1 SING N N 3 5LI C4 C2 SING Y N 4 5LI C2 H2 SING N N 5 5LI C5 C3 DOUB Y N 6 5LI C3 H3 SING N N 7 5LI C8 C4 SING N N 8 5LI C4 C6 DOUB Y N 9 5LI C6 C5 SING Y N 10 5LI C5 CL16 SING N N 11 5LI CL17 C6 SING N N 12 5LI N12 C7 SING N N 13 5LI C7 O13 DOUB N N 14 5LI C7 H7 SING N N 15 5LI O14 C8 DOUB N N 16 5LI N11 C8 SING N N 17 5LI C10 C9 SING N N 18 5LI C9 N11 SING N N 19 5LI C9 H9 SING N N 20 5LI C9 H9A SING N N 21 5LI C10 N12 SING N N 22 5LI C10 H10 SING N N 23 5LI C10 H10A SING N N 24 5LI N11 HN11 SING N N 25 5LI O15 N12 SING N N 26 5LI O15 HO15 SING N N 27 # 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 5LI SMILES ACDLabs 12.01 "Clc1c(C(=O)NCCN(O)C=O)cccc1Cl" 5LI InChI InChI 1.03 "InChI=1S/C10H10Cl2N2O3/c11-8-3-1-2-7(9(8)12)10(16)13-4-5-14(17)6-15/h1-3,6,17H,4-5H2,(H,13,16)" 5LI InChIKey InChI 1.03 QOBOQKAHMKWYEE-UHFFFAOYSA-N 5LI SMILES_CANONICAL CACTVS 3.370 "ON(CCNC(=O)c1cccc(Cl)c1Cl)C=O" 5LI SMILES CACTVS 3.370 "ON(CCNC(=O)c1cccc(Cl)c1Cl)C=O" 5LI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(c(c(c1)Cl)Cl)C(=O)NCCN(C=O)O" 5LI SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(c(c(c1)Cl)Cl)C(=O)NCCN(C=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 5LI "SYSTEMATIC NAME" ACDLabs 12.01 "2,3-dichloro-N-{2-[formyl(hydroxy)amino]ethyl}benzamide" 5LI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2,3-bis(chloranyl)-N-[2-[methanoyl(oxidanyl)amino]ethyl]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 5LI "Create component" 2011-07-14 RCSB #