data_MLX # _chem_comp.id MLX _chem_comp.name "N-{3-[(2-chloro-acetyl)-(4-nitro-phenyl)-amino]-propyl}-2,2,2-trifluoro-acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 Cl F3 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-09 _chem_comp.pdbx_modified_date 2022-04-05 _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 367.708 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MLX _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 5V3Q _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 MLX C03 C1 C 0 1 N N N 19.073 -6.948 13.735 2.753 2.607 -0.532 C03 MLX 1 MLX C04 C2 C 0 1 N N N 18.544 -6.693 15.093 1.508 2.345 0.278 C04 MLX 2 MLX O05 O1 O 0 1 N N N 18.812 -7.328 16.078 0.771 3.262 0.570 O05 MLX 3 MLX N06 N1 N 0 1 N N N 17.603 -5.702 15.163 1.216 1.091 0.676 N06 MLX 4 MLX C07 C3 C 0 1 N N N 17.004 -5.325 16.475 -0.049 0.817 1.363 C07 MLX 5 MLX C08 C4 C 0 1 N N N 17.335 -3.866 16.800 -1.123 0.466 0.332 C08 MLX 6 MLX C09 C5 C 0 1 N N N 17.009 -3.456 18.240 -2.444 0.180 1.050 C09 MLX 7 MLX N10 N2 N 0 1 N N N 17.428 -2.072 18.383 -3.473 -0.157 0.063 N10 MLX 8 MLX C11 C6 C 0 1 N N N 18.760 -1.795 18.282 -4.725 -0.448 0.467 C11 MLX 9 MLX O12 O2 O 0 1 N N N 19.699 -2.536 18.147 -5.000 -0.432 1.648 O12 MLX 10 MLX C13 C7 C 0 1 N N N 19.234 -0.338 18.452 -5.784 -0.794 -0.548 C13 MLX 11 MLX F14 F1 F 0 1 N N N 19.904 -0.217 19.628 -6.991 -1.056 0.108 F14 MLX 12 MLX F15 F2 F 0 1 N N N 18.267 0.705 18.362 -5.954 0.280 -1.429 F15 MLX 13 MLX F16 F3 F 0 1 N N N 20.137 -0.109 17.481 -5.388 -1.928 -1.267 F16 MLX 14 MLX C17 C8 C 0 1 Y N N 17.484 -4.901 14.011 2.120 0.051 0.434 C17 MLX 15 MLX C18 C9 C 0 1 Y N N 18.580 -4.067 13.742 2.767 -0.570 1.495 C18 MLX 16 MLX C19 C10 C 0 1 Y N N 18.574 -3.215 12.649 3.659 -1.596 1.253 C19 MLX 17 MLX C20 C11 C 0 1 Y N N 17.466 -3.177 11.818 3.908 -2.006 -0.044 C20 MLX 18 MLX N21 N3 N 1 1 N N N 17.481 -2.252 10.700 4.869 -3.102 -0.301 N21 MLX 19 MLX O22 O3 O 0 1 N N N 18.566 -1.635 10.432 5.093 -3.461 -1.443 O22 MLX 20 MLX O23 O4 O -1 1 N N N 16.438 -1.999 10.082 5.436 -3.645 0.631 O23 MLX 21 MLX C24 C12 C 0 1 Y N N 16.332 -3.946 12.106 3.266 -1.390 -1.103 C24 MLX 22 MLX C25 C13 C 0 1 Y N N 16.351 -4.818 13.208 2.368 -0.367 -0.867 C25 MLX 23 MLX H1 H1 H 0 1 N N N 18.262 -7.219 13.042 3.621 2.218 0.000 H1 MLX 24 MLX H2 H2 H 0 1 N N N 19.606 -6.066 13.349 2.668 2.113 -1.499 H2 MLX 25 MLX H4 H4 H 0 1 N N N 15.912 -5.449 16.426 0.084 -0.020 2.049 H4 MLX 26 MLX H5 H5 H 0 1 N N N 17.412 -5.976 17.263 -0.357 1.700 1.923 H5 MLX 27 MLX H6 H6 H 0 1 N N N 18.411 -3.710 16.632 -1.256 1.303 -0.354 H6 MLX 28 MLX H7 H7 H 0 1 N N N 16.760 -3.221 16.119 -0.815 -0.417 -0.227 H7 MLX 29 MLX H8 H8 H 0 1 N N N 15.928 -3.546 18.425 -2.311 -0.657 1.735 H8 MLX 30 MLX H9 H9 H 0 1 N N N 17.557 -4.094 18.949 -2.752 1.063 1.609 H9 MLX 31 MLX H10 H10 H 0 1 N N N 16.761 -1.346 18.550 -3.253 -0.170 -0.882 H10 MLX 32 MLX H11 H11 H 0 1 N N N 19.440 -4.089 14.395 2.573 -0.250 2.508 H11 MLX 33 MLX H12 H12 H 0 1 N N N 19.427 -2.585 12.446 4.163 -2.078 2.077 H12 MLX 34 MLX H13 H13 H 0 1 N N N 15.450 -3.870 11.487 3.463 -1.712 -2.115 H13 MLX 35 MLX H14 H14 H 0 1 N N N 15.485 -5.424 13.432 1.866 0.114 -1.694 H14 MLX 36 MLX CL1 CL1 CL 0 0 N Y N 20.148 -8.261 13.960 2.945 4.383 -0.779 CL1 MLX 37 # # 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 MLX O23 N21 SING N N 1 MLX O22 N21 DOUB N N 2 MLX N21 C20 SING N N 3 MLX C20 C24 DOUB Y N 4 MLX C20 C19 SING Y N 5 MLX C24 C25 SING Y N 6 MLX C19 C18 DOUB Y N 7 MLX C25 C17 DOUB Y N 8 MLX C03 C04 SING N N 9 MLX C18 C17 SING Y N 10 MLX C17 N06 SING N N 11 MLX C04 N06 SING N N 12 MLX C04 O05 DOUB N N 13 MLX N06 C07 SING N N 14 MLX C07 C08 SING N N 15 MLX C08 C09 SING N N 16 MLX F16 C13 SING N N 17 MLX O12 C11 DOUB N N 18 MLX C09 N10 SING N N 19 MLX C11 N10 SING N N 20 MLX C11 C13 SING N N 21 MLX F15 C13 SING N N 22 MLX C13 F14 SING N N 23 MLX C03 H1 SING N N 24 MLX C03 H2 SING N N 25 MLX C07 H4 SING N N 26 MLX C07 H5 SING N N 27 MLX C08 H6 SING N N 28 MLX C08 H7 SING N N 29 MLX C09 H8 SING N N 30 MLX C09 H9 SING N N 31 MLX N10 H10 SING N N 32 MLX C18 H11 SING N N 33 MLX C19 H12 SING N N 34 MLX C24 H13 SING N N 35 MLX C25 H14 SING N N 36 MLX C03 CL1 SING N N 37 # # 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 MLX SMILES ACDLabs 12.01 "FC(F)(F)C(=O)NCCCN(C(=O)CCl)c1ccc(cc1)[N+]([O-])=O" MLX InChI InChI 1.03 "InChI=1S/C13H13ClF3N3O4/c14-8-11(21)19(7-1-6-18-12(22)13(15,16)17)9-2-4-10(5-3-9)20(23)24/h2-5H,1,6-8H2,(H,18,22)" MLX InChIKey InChI 1.03 RPFLJHUKWQKWPO-UHFFFAOYSA-N MLX SMILES_CANONICAL CACTVS 3.385 "[O-][N+](=O)c1ccc(cc1)N(CCCNC(=O)C(F)(F)F)C(=O)CCl" MLX SMILES CACTVS 3.385 "[O-][N+](=O)c1ccc(cc1)N(CCCNC(=O)C(F)(F)F)C(=O)CCl" MLX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1N(CCCNC(=O)C(F)(F)F)C(=O)CCl)[N+](=O)[O-]" MLX SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1N(CCCNC(=O)C(F)(F)F)C(=O)CCl)[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 MLX "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-[(chloroacetyl)(4-nitrophenyl)amino]propyl}-2,2,2-trifluoroacetamide" MLX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[3-[2-chloranylethanoyl-(4-nitrophenyl)amino]propyl]-2,2,2-tris(fluoranyl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MLX "Create component" 2017-03-09 RCSB MLX "Initial release" 2017-12-20 RCSB MLX "Other modification" 2022-04-05 RCSB ##