data_5MJ # _chem_comp.id 5MJ _chem_comp.name "3-chloranyl-~{N}-(4-methoxyphenyl)-4-[(2-methyl-3-oxidanylidene-cyclopenten-1-yl)amino]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 Cl N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-22 _chem_comp.pdbx_modified_date 2017-03-17 _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 370.829 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5MJ _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 5E87 _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 5MJ C3 C1 C 0 1 Y N N 7.780 -12.114 -9.064 4.018 0.107 0.175 C3 5MJ 1 5MJ C4 C2 C 0 1 Y N N 7.049 -13.827 -11.183 6.701 -0.575 0.134 C4 5MJ 2 5MJ C5 C3 C 0 1 Y N N 6.454 -12.349 -9.443 4.935 0.931 -0.465 C5 5MJ 3 5MJ C6 C4 C 0 1 Y N N 6.079 -13.183 -10.484 6.273 0.590 -0.484 C6 5MJ 4 5MJ C2 C5 C 0 1 Y N N 8.335 -13.618 -10.818 5.786 -1.396 0.777 C2 5MJ 5 5MJ C1 C6 C 0 1 Y N N 8.754 -12.772 -9.763 4.448 -1.056 0.798 C1 5MJ 6 5MJ O26 O1 O 0 1 N N N 11.752 -5.109 0.327 -7.509 -1.787 0.590 O26 5MJ 7 5MJ C19 C7 C 0 1 N N N 11.454 -5.976 -0.537 -6.521 -1.370 0.019 C19 5MJ 8 5MJ C21 C8 C 0 1 N N N 12.330 -7.087 -0.998 -5.967 -1.896 -1.286 C21 5MJ 9 5MJ C23 C9 C 0 1 N N N 11.595 -7.672 -2.218 -4.727 -1.021 -1.548 C23 5MJ 10 5MJ C22 C10 C 0 1 N N N 10.314 -6.944 -2.268 -4.678 -0.071 -0.375 C22 5MJ 11 5MJ C20 C11 C 0 1 N N N 10.230 -5.946 -1.365 -5.710 -0.319 0.453 C20 5MJ 12 5MJ C25 C12 C 0 1 N N N 9.159 -4.941 -1.131 -5.959 0.451 1.724 C25 5MJ 13 5MJ N18 N1 N 0 1 N N N 9.307 -7.201 -3.120 -3.734 0.897 -0.185 N18 5MJ 14 5MJ C15 C13 C 0 1 Y N N 9.322 -8.092 -4.218 -2.387 0.550 -0.108 C15 5MJ 15 5MJ C13 C14 C 0 1 Y N N 10.362 -8.085 -5.151 -2.014 -0.791 -0.102 C13 5MJ 16 5MJ C11 C15 C 0 1 Y N N 10.312 -8.963 -6.232 -0.684 -1.137 -0.025 C11 5MJ 17 5MJ C14 C16 C 0 1 Y N N 8.256 -8.918 -4.428 -1.415 1.546 -0.044 C14 5MJ 18 5MJ CL CL1 CL 0 0 N N N 6.973 -9.024 -3.204 -1.884 3.217 -0.059 CL 5MJ 19 5MJ C12 C17 C 0 1 Y N N 8.204 -9.904 -5.475 -0.083 1.206 0.033 C12 5MJ 20 5MJ C10 C18 C 0 1 Y N N 9.227 -9.830 -6.444 0.293 -0.141 0.045 C10 5MJ 21 5MJ C8 C19 C 0 1 N N N 9.209 -10.766 -7.639 1.720 -0.509 0.127 C8 5MJ 22 5MJ O9 O2 O 0 1 N N N 10.271 -10.965 -8.252 2.046 -1.681 0.133 O9 5MJ 23 5MJ N7 N2 N 0 1 N N N 8.014 -11.245 -8.000 2.661 0.453 0.195 N7 5MJ 24 5MJ O16 O3 O 0 1 N N N 6.741 -14.677 -12.241 8.019 -0.911 0.114 O16 5MJ 25 5MJ C17 C20 C 0 1 N N N 5.392 -14.992 -12.513 8.905 -0.020 -0.567 C17 5MJ 26 5MJ H1 H1 H 0 1 N N N 5.673 -11.849 -8.889 4.602 1.839 -0.947 H1 5MJ 27 5MJ H2 H2 H 0 1 N N N 5.037 -13.318 -10.734 6.986 1.231 -0.981 H2 5MJ 28 5MJ H3 H3 H 0 1 N N N 9.101 -14.137 -11.375 6.121 -2.304 1.259 H3 5MJ 29 5MJ H4 H4 H 0 1 N N N 9.799 -12.651 -9.520 3.736 -1.696 1.299 H4 5MJ 30 5MJ H5 H5 H 0 1 N N N 12.443 -7.846 -0.210 -5.680 -2.943 -1.185 H5 5MJ 31 5MJ H6 H6 H 0 1 N N N 11.423 -8.751 -2.087 -3.827 -1.635 -1.578 H6 5MJ 32 5MJ H7 H7 H 0 1 N N N 9.449 -4.283 -0.299 -6.668 1.256 1.529 H7 5MJ 33 5MJ H8 H8 H 0 1 N N N 9.015 -4.340 -2.041 -6.370 -0.219 2.480 H8 5MJ 34 5MJ H9 H9 H 0 1 N N N 8.220 -5.457 -0.880 -5.021 0.872 2.084 H9 5MJ 35 5MJ H10 H10 H 0 1 N N N 8.452 -6.707 -2.960 -4.001 1.826 -0.105 H10 5MJ 36 5MJ H11 H11 H 0 1 N N N 11.195 -7.407 -5.036 -2.770 -1.561 -0.156 H11 5MJ 37 5MJ H12 H12 H 0 1 N N N 11.135 -8.977 -6.931 -0.396 -2.178 -0.020 H12 5MJ 38 5MJ H13 H13 H 0 1 N N N 7.429 -10.655 -5.517 0.670 1.978 0.083 H13 5MJ 39 5MJ H14 H14 H 0 1 N N N 7.222 -10.956 -7.462 2.399 1.385 0.259 H14 5MJ 40 5MJ H15 H15 H 0 1 N N N 5.340 -15.671 -13.377 9.923 -0.404 -0.507 H15 5MJ 41 5MJ H16 H16 H 0 1 N N N 4.946 -15.482 -11.635 8.607 0.061 -1.612 H16 5MJ 42 5MJ H17 H17 H 0 1 N N N 4.838 -14.069 -12.739 8.860 0.964 -0.099 H17 5MJ 43 5MJ H18 H18 H 0 1 N N N 13.321 -6.707 -1.286 -6.697 -1.778 -2.087 H18 5MJ 44 5MJ H19 H19 H 0 1 N N N 12.174 -7.502 -3.138 -4.841 -0.469 -2.481 H19 5MJ 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 5MJ C17 O16 SING N N 1 5MJ O16 C4 SING N N 2 5MJ C4 C2 DOUB Y N 3 5MJ C4 C6 SING Y N 4 5MJ C2 C1 SING Y N 5 5MJ C6 C5 DOUB Y N 6 5MJ C1 C3 DOUB Y N 7 5MJ C5 C3 SING Y N 8 5MJ C3 N7 SING N N 9 5MJ O9 C8 DOUB N N 10 5MJ N7 C8 SING N N 11 5MJ C8 C10 SING N N 12 5MJ C10 C11 DOUB Y N 13 5MJ C10 C12 SING Y N 14 5MJ C11 C13 SING Y N 15 5MJ C12 C14 DOUB Y N 16 5MJ C13 C15 DOUB Y N 17 5MJ C14 C15 SING Y N 18 5MJ C14 CL SING N N 19 5MJ C15 N18 SING N N 20 5MJ N18 C22 SING N N 21 5MJ C22 C23 SING N N 22 5MJ C22 C20 DOUB N N 23 5MJ C23 C21 SING N N 24 5MJ C20 C25 SING N N 25 5MJ C20 C19 SING N N 26 5MJ C21 C19 SING N N 27 5MJ C19 O26 DOUB N N 28 5MJ C5 H1 SING N N 29 5MJ C6 H2 SING N N 30 5MJ C2 H3 SING N N 31 5MJ C1 H4 SING N N 32 5MJ C21 H5 SING N N 33 5MJ C23 H6 SING N N 34 5MJ C25 H7 SING N N 35 5MJ C25 H8 SING N N 36 5MJ C25 H9 SING N N 37 5MJ N18 H10 SING N N 38 5MJ C13 H11 SING N N 39 5MJ C11 H12 SING N N 40 5MJ C12 H13 SING N N 41 5MJ N7 H14 SING N N 42 5MJ C17 H15 SING N N 43 5MJ C17 H16 SING N N 44 5MJ C17 H17 SING N N 45 5MJ C21 H18 SING N N 46 5MJ C23 H19 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 5MJ InChI InChI 1.03 "InChI=1S/C20H19ClN2O3/c1-12-17(9-10-19(12)24)23-18-8-3-13(11-16(18)21)20(25)22-14-4-6-15(26-2)7-5-14/h3-8,11,23H,9-10H2,1-2H3,(H,22,25)" 5MJ InChIKey InChI 1.03 VZTVTSICPINUNG-UHFFFAOYSA-N 5MJ SMILES_CANONICAL CACTVS 3.385 "COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1" 5MJ SMILES CACTVS 3.385 "COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1" 5MJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC1=C(CCC1=O)Nc2ccc(cc2Cl)C(=O)Nc3ccc(cc3)OC" 5MJ SMILES "OpenEye OEToolkits" 2.0.4 "CC1=C(CCC1=O)Nc2ccc(cc2Cl)C(=O)Nc3ccc(cc3)OC" # 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 5MJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-chloranyl-~{N}-(4-methoxyphenyl)-4-[(2-methyl-3-oxidanylidene-cyclopenten-1-yl)amino]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 5MJ "Create component" 2015-10-22 RCSB 5MJ "Initial release" 2017-03-22 RCSB #