data_LQ7 # _chem_comp.id LQ7 _chem_comp.name "N-(3-aminopropyl)-2-[(3-methylphenyl)methoxy]-N-[(thiophen-2-yl)methyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H26 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-08 _chem_comp.pdbx_modified_date 2019-09-13 _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 394.530 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LQ7 _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 6O6R _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 LQ7 C02 C1 C 0 1 N N N 146.850 147.934 200.469 1.290 0.540 1.579 C02 LQ7 1 LQ7 C04 C2 C 0 1 N N N 149.061 147.014 199.664 2.162 -1.717 1.873 C04 LQ7 2 LQ7 C05 C3 C 0 1 Y N N 149.823 147.097 198.340 1.447 -2.635 0.916 C05 LQ7 3 LQ7 C06 C4 C 0 1 Y N N 149.293 146.741 197.058 2.034 -3.359 -0.038 C06 LQ7 4 LQ7 C07 C5 C 0 1 Y N N 150.345 146.961 195.978 1.172 -4.132 -0.797 C07 LQ7 5 LQ7 C08 C6 C 0 1 Y N N 151.549 147.465 196.568 -0.115 -4.034 -0.460 C08 LQ7 6 LQ7 C10 C7 C 0 1 N N N 148.700 149.517 199.679 3.352 -0.021 0.407 C10 LQ7 7 LQ7 C11 C8 C 0 1 N N N 148.334 150.059 198.294 2.971 -0.344 -1.039 C11 LQ7 8 LQ7 C12 C9 C 0 1 N N N 148.620 151.552 198.178 4.131 0.023 -1.966 C12 LQ7 9 LQ7 C14 C10 C 0 1 Y N N 145.886 149.071 200.793 1.322 1.865 0.931 C14 LQ7 10 LQ7 C15 C11 C 0 1 Y N N 145.741 149.482 202.102 0.227 2.307 0.176 C15 LQ7 11 LQ7 C17 C12 C 0 1 N N N 145.735 147.831 203.726 -1.945 2.035 -0.746 C17 LQ7 12 LQ7 C18 C13 C 0 1 Y N N 146.691 146.945 204.509 -3.065 1.028 -0.788 C18 LQ7 13 LQ7 C19 C14 C 0 1 Y N N 147.205 147.386 205.711 -4.057 1.057 0.175 C19 LQ7 14 LQ7 C20 C15 C 0 1 Y N N 148.071 146.583 206.423 -5.084 0.133 0.137 C20 LQ7 15 LQ7 C21 C16 C 0 1 N N N 148.640 147.074 207.746 -6.165 0.164 1.186 C21 LQ7 16 LQ7 C22 C17 C 0 1 Y N N 148.421 145.339 205.939 -5.120 -0.820 -0.865 C22 LQ7 17 LQ7 C23 C18 C 0 1 Y N N 147.907 144.894 204.733 -4.128 -0.849 -1.827 C23 LQ7 18 LQ7 C24 C19 C 0 1 Y N N 147.038 145.699 204.019 -3.103 0.079 -1.792 C24 LQ7 19 LQ7 C25 C20 C 0 1 Y N N 144.872 150.509 202.417 0.268 3.554 -0.428 C25 LQ7 20 LQ7 C26 C21 C 0 1 Y N N 144.152 151.131 201.419 1.383 4.356 -0.287 C26 LQ7 21 LQ7 C27 C22 C 0 1 Y N N 144.300 150.721 200.108 2.468 3.922 0.458 C27 LQ7 22 LQ7 C28 C23 C 0 1 Y N N 145.165 149.689 199.796 2.442 2.688 1.071 C28 LQ7 23 LQ7 N03 N1 N 0 1 N N N 148.194 148.164 199.925 2.240 -0.373 1.295 N03 LQ7 24 LQ7 N13 N2 N 0 1 N N N 150.049 151.795 198.210 3.766 -0.286 -3.355 N13 LQ7 25 LQ7 O01 O1 O 0 1 N N N 146.462 146.835 200.680 0.409 0.273 2.374 O01 LQ7 26 LQ7 O16 O2 O 0 1 N N N 146.466 148.847 203.109 -0.868 1.518 0.038 O16 LQ7 27 LQ7 S09 S1 S 0 1 Y N N 151.347 147.612 198.167 -0.288 -2.921 0.891 S09 LQ7 28 LQ7 H042 H1 H 0 0 N N N 148.438 146.108 199.648 1.614 -1.675 2.815 H042 LQ7 29 LQ7 H041 H2 H 0 0 N N N 149.794 146.941 200.481 3.169 -2.093 2.055 H041 LQ7 30 LQ7 H061 H3 H 0 0 N N N 148.294 146.371 196.882 3.101 -3.344 -0.205 H061 LQ7 31 LQ7 H071 H4 H 0 0 N N N 150.204 146.766 194.925 1.515 -4.762 -1.604 H071 LQ7 32 LQ7 H081 H5 H 0 0 N N N 152.452 147.709 196.029 -0.926 -4.561 -0.940 H081 LQ7 33 LQ7 H101 H6 H 0 0 N N N 149.796 149.501 199.769 4.235 -0.595 0.687 H101 LQ7 34 LQ7 H102 H7 H 0 0 N N N 148.279 150.191 200.440 3.566 1.044 0.498 H102 LQ7 35 LQ7 H111 H8 H 0 0 N N N 147.262 149.887 198.116 2.757 -1.409 -1.129 H111 LQ7 36 LQ7 H112 H9 H 0 0 N N N 148.923 149.523 197.535 2.087 0.230 -1.319 H112 LQ7 37 LQ7 H122 H10 H 0 0 N N N 148.143 152.079 199.018 4.345 1.088 -1.875 H122 LQ7 38 LQ7 H121 H11 H 0 0 N N N 148.209 151.927 197.229 5.015 -0.550 -1.686 H121 LQ7 39 LQ7 H172 H12 H 0 0 N N N 144.995 148.271 204.410 -1.595 2.232 -1.760 H172 LQ7 40 LQ7 H171 H13 H 0 0 N N N 145.217 147.232 202.962 -2.306 2.962 -0.300 H171 LQ7 41 LQ7 H191 H14 H 0 0 N N N 146.930 148.358 206.093 -4.029 1.801 0.957 H191 LQ7 42 LQ7 H212 H15 H 0 0 N N N 147.974 146.771 208.567 -6.977 0.809 0.852 H212 LQ7 43 LQ7 H211 H16 H 0 0 N N N 149.637 146.635 207.902 -6.545 -0.845 1.347 H211 LQ7 44 LQ7 H213 H17 H 0 0 N N N 148.721 148.171 207.726 -5.754 0.550 2.119 H213 LQ7 45 LQ7 H221 H18 H 0 0 N N N 149.097 144.712 206.502 -5.923 -1.542 -0.895 H221 LQ7 46 LQ7 H231 H19 H 0 0 N N N 148.183 143.922 204.351 -4.156 -1.593 -2.609 H231 LQ7 47 LQ7 H241 H20 H 0 0 N N N 146.631 145.355 203.080 -2.331 0.059 -2.546 H241 LQ7 48 LQ7 H251 H21 H 0 0 N N N 144.757 150.824 203.444 -0.573 3.899 -1.011 H251 LQ7 49 LQ7 H261 H22 H 0 0 N N N 143.474 151.936 201.661 1.411 5.326 -0.759 H261 LQ7 50 LQ7 H271 H23 H 0 0 N N N 143.738 151.208 199.325 3.336 4.556 0.563 H271 LQ7 51 LQ7 H281 H24 H 0 0 N N N 145.275 149.368 198.771 3.290 2.354 1.650 H281 LQ7 52 LQ7 H131 H25 H 0 0 N N N 150.222 152.777 198.133 2.912 0.184 -3.617 H131 LQ7 53 LQ7 H132 H26 H 0 0 N N N 150.425 151.457 199.073 4.516 -0.052 -3.987 H132 LQ7 54 # # 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 LQ7 C07 C08 DOUB Y N 1 LQ7 C07 C06 SING Y N 2 LQ7 C08 S09 SING Y N 3 LQ7 C06 C05 DOUB Y N 4 LQ7 S09 C05 SING Y N 5 LQ7 C12 N13 SING N N 6 LQ7 C12 C11 SING N N 7 LQ7 C11 C10 SING N N 8 LQ7 C05 C04 SING N N 9 LQ7 C04 N03 SING N N 10 LQ7 C10 N03 SING N N 11 LQ7 C28 C27 DOUB Y N 12 LQ7 C28 C14 SING Y N 13 LQ7 N03 C02 SING N N 14 LQ7 C27 C26 SING Y N 15 LQ7 C02 O01 DOUB N N 16 LQ7 C02 C14 SING N N 17 LQ7 C14 C15 DOUB Y N 18 LQ7 C26 C25 DOUB Y N 19 LQ7 C15 C25 SING Y N 20 LQ7 C15 O16 SING N N 21 LQ7 O16 C17 SING N N 22 LQ7 C17 C18 SING N N 23 LQ7 C24 C18 DOUB Y N 24 LQ7 C24 C23 SING Y N 25 LQ7 C18 C19 SING Y N 26 LQ7 C23 C22 DOUB Y N 27 LQ7 C19 C20 DOUB Y N 28 LQ7 C22 C20 SING Y N 29 LQ7 C20 C21 SING N N 30 LQ7 C04 H042 SING N N 31 LQ7 C04 H041 SING N N 32 LQ7 C06 H061 SING N N 33 LQ7 C07 H071 SING N N 34 LQ7 C08 H081 SING N N 35 LQ7 C10 H101 SING N N 36 LQ7 C10 H102 SING N N 37 LQ7 C11 H111 SING N N 38 LQ7 C11 H112 SING N N 39 LQ7 C12 H122 SING N N 40 LQ7 C12 H121 SING N N 41 LQ7 C17 H172 SING N N 42 LQ7 C17 H171 SING N N 43 LQ7 C19 H191 SING N N 44 LQ7 C21 H212 SING N N 45 LQ7 C21 H211 SING N N 46 LQ7 C21 H213 SING N N 47 LQ7 C22 H221 SING N N 48 LQ7 C23 H231 SING N N 49 LQ7 C24 H241 SING N N 50 LQ7 C25 H251 SING N N 51 LQ7 C26 H261 SING N N 52 LQ7 C27 H271 SING N N 53 LQ7 C28 H281 SING N N 54 LQ7 N13 H131 SING N N 55 LQ7 N13 H132 SING N N 56 # # 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 LQ7 SMILES ACDLabs 12.01 "C(=O)(c1c(cccc1)OCc2cc(C)ccc2)N(Cc3cccs3)CCCN" LQ7 InChI InChI 1.03 "InChI=1S/C23H26N2O2S/c1-18-7-4-8-19(15-18)17-27-22-11-3-2-10-21(22)23(26)25(13-6-12-24)16-20-9-5-14-28-20/h2-5,7-11,14-15H,6,12-13,16-17,24H2,1H3" LQ7 InChIKey InChI 1.03 LCQJRANJHOEQFG-UHFFFAOYSA-N LQ7 SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(COc2ccccc2C(=O)N(CCCN)Cc3sccc3)c1" LQ7 SMILES CACTVS 3.385 "Cc1cccc(COc2ccccc2C(=O)N(CCCN)Cc3sccc3)c1" LQ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1)COc2ccccc2C(=O)N(CCCN)Cc3cccs3" LQ7 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1)COc2ccccc2C(=O)N(CCCN)Cc3cccs3" # # 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 LQ7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-aminopropyl)-2-[(3-methylphenyl)methoxy]-N-[(thiophen-2-yl)methyl]benzamide" LQ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(3-azanylpropyl)-2-[(3-methylphenyl)methoxy]-~{N}-(thiophen-2-ylmethyl)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 LQ7 "Create component" 2019-03-08 RCSB LQ7 "Initial release" 2019-09-18 RCSB ##