data_7Y6 # _chem_comp.id 7Y6 _chem_comp.name "4-chloranyl-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 Cl N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-10 _chem_comp.pdbx_modified_date 2016-01-29 _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 401.887 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7Y6 _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 4CB2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 7Y6 CL CL CL 0 0 N N N -0.940 -7.665 86.451 -5.527 3.074 0.315 CL 7Y6 1 7Y6 C12 C12 C 0 1 Y N N 0.443 -8.236 87.369 -3.951 2.360 0.175 C12 7Y6 2 7Y6 C11 C11 C 0 1 Y N N 0.455 -7.913 88.708 -2.824 3.169 0.188 C11 7Y6 3 7Y6 C10 C10 C 0 1 Y N N 1.561 -8.325 89.409 -1.569 2.614 0.077 C10 7Y6 4 7Y6 C13 C13 C 0 1 Y N N 1.458 -8.947 86.726 -3.825 0.989 0.056 C13 7Y6 5 7Y6 C14 C14 C 0 1 Y N N 2.566 -9.360 87.422 -2.569 0.413 -0.055 C14 7Y6 6 7Y6 O2 O2 O 0 1 N N N 3.541 -10.098 86.737 -2.444 -0.932 -0.171 O2 7Y6 7 7Y6 C15 C15 C 0 1 N N N 3.183 -10.949 85.626 -3.651 -1.688 -0.293 C15 7Y6 8 7Y6 C19 C19 C 0 1 N N N 3.884 -10.502 84.359 -3.358 -3.009 -1.010 C19 7Y6 9 7Y6 C18 C18 C 0 1 N N N 5.387 -10.513 84.624 -4.641 -3.839 -1.082 C18 7Y6 10 7Y6 N2 N2 N 0 1 N N N 5.867 -11.877 84.951 -5.136 -4.098 0.276 N2 7Y6 11 7Y6 C17 C17 C 0 1 N N N 5.072 -12.607 85.970 -5.469 -2.846 0.967 C17 7Y6 12 7Y6 C16 C16 C 0 1 N N N 3.552 -12.425 85.829 -4.211 -1.985 1.101 C16 7Y6 13 7Y6 C9 C9 C 0 1 Y N N 2.568 -9.051 88.772 -1.428 1.229 -0.049 C9 7Y6 14 7Y6 C8 C8 C 0 1 N N N 3.662 -9.282 89.712 -0.087 0.628 -0.169 C8 7Y6 15 7Y6 O1 O1 O 0 1 N N N 4.817 -9.052 89.141 0.031 -0.577 -0.278 O1 7Y6 16 7Y6 N N N 0 1 N N N 5.702 -9.439 91.563 2.385 -0.427 -0.385 N 7Y6 17 7Y6 N1 N1 N 0 1 N N N 3.459 -9.428 90.959 1.007 1.414 -0.157 N1 7Y6 18 7Y6 C7 C7 C 0 1 N N N 4.417 -9.529 91.894 2.259 0.853 -0.269 C7 7Y6 19 7Y6 C6 C6 C 0 1 N N N 4.079 -9.844 93.344 3.482 1.733 -0.256 C6 7Y6 20 7Y6 C5 C5 C 0 1 Y N N 3.849 -11.377 93.449 4.716 0.878 -0.392 C5 7Y6 21 7Y6 C4 C4 C 0 1 Y N N 4.905 -12.258 93.332 5.221 0.589 -1.646 C4 7Y6 22 7Y6 C3 C3 C 0 1 Y N N 4.710 -13.641 93.421 6.353 -0.195 -1.774 C3 7Y6 23 7Y6 C2 C2 C 0 1 Y N N 3.420 -14.177 93.603 6.983 -0.690 -0.649 C2 7Y6 24 7Y6 C20 C20 C 0 1 Y N N 2.550 -11.896 93.628 5.345 0.390 0.737 C20 7Y6 25 7Y6 C1 C1 C 0 1 Y N N 2.327 -13.273 93.724 6.479 -0.400 0.611 C1 7Y6 26 7Y6 O O O 0 1 N N N 1.049 -13.773 93.889 7.096 -0.886 1.719 O 7Y6 27 7Y6 C C C 0 1 N N N -0.051 -12.894 94.202 8.261 -1.689 1.514 C 7Y6 28 7Y6 H11 H11 H 0 1 N N N -0.353 -7.371 89.176 -2.931 4.239 0.285 H11 7Y6 29 7Y6 H13 H13 H 0 1 N N N 1.370 -9.173 85.674 -4.707 0.365 0.052 H13 7Y6 30 7Y6 H10 H10 H 0 1 N N N 1.652 -8.086 90.458 -0.694 3.247 0.086 H10 7Y6 31 7Y6 H15 H15 H 0 1 N N N 2.097 -10.889 85.459 -4.382 -1.117 -0.866 H15 7Y6 32 7Y6 H191 H191 H 0 0 N N N 3.645 -11.192 83.536 -2.999 -2.804 -2.018 H191 7Y6 33 7Y6 H192 H192 H 0 0 N N N 3.559 -9.486 84.091 -2.597 -3.561 -0.458 H192 7Y6 34 7Y6 H161 H161 H 0 0 N N N 3.061 -12.795 86.741 -3.464 -2.522 1.686 H161 7Y6 35 7Y6 H162 H162 H 0 0 N N N 3.201 -13.005 84.963 -4.461 -1.049 1.600 H162 7Y6 36 7Y6 H181 H181 H 0 0 N N N 5.912 -10.154 83.726 -5.396 -3.292 -1.646 H181 7Y6 37 7Y6 H182 H182 H 0 0 N N N 5.607 -9.844 85.469 -4.432 -4.787 -1.580 H182 7Y6 38 7Y6 H2 H2 H 0 1 N N N 5.859 -12.417 84.109 -5.928 -4.723 0.259 H2 7Y6 39 7Y6 H171 H171 H 0 0 N N N 5.301 -13.679 85.884 -6.221 -2.303 0.393 H171 7Y6 40 7Y6 H172 H172 H 0 0 N N N 5.372 -12.247 86.965 -5.862 -3.072 1.958 H172 7Y6 41 7Y6 H1 H1 H 0 1 N N N 2.509 -9.471 91.268 0.913 2.375 -0.070 H1 7Y6 42 7Y6 H H H 0 1 N N N 6.303 -9.597 92.347 3.267 -0.823 -0.463 H 7Y6 43 7Y6 H61C H61C H 0 0 N N N 4.912 -9.544 93.997 3.434 2.435 -1.088 H61C 7Y6 44 7Y6 H62C H62C H 0 0 N N N 3.167 -9.306 93.642 3.524 2.284 0.683 H62C 7Y6 45 7Y6 H4 H4 H 0 1 N N N 5.901 -11.873 93.169 4.730 0.975 -2.527 H4 7Y6 46 7Y6 H20 H20 H 0 1 N N N 1.712 -11.218 93.692 4.953 0.620 1.716 H20 7Y6 47 7Y6 H3 H3 H 0 1 N N N 5.559 -14.305 93.349 6.745 -0.420 -2.755 H3 7Y6 48 7Y6 HA HA H 0 1 N N N 3.264 -15.245 93.649 7.867 -1.302 -0.749 HA 7Y6 49 7Y6 HC1 HC1 H 0 1 N N N -0.976 -13.482 94.292 7.999 -2.563 0.918 HC1 7Y6 50 7Y6 HC2 HC2 H 0 1 N N N 0.150 -12.379 95.153 9.017 -1.104 0.990 HC2 7Y6 51 7Y6 HC3 HC3 H 0 1 N N N -0.166 -12.150 93.400 8.654 -2.011 2.478 HC3 7Y6 52 # 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 7Y6 CL C12 SING N N 1 7Y6 C12 C11 SING Y N 2 7Y6 C12 C13 DOUB Y N 3 7Y6 C11 C10 DOUB Y N 4 7Y6 C10 C9 SING Y N 5 7Y6 C13 C14 SING Y N 6 7Y6 C14 O2 SING N N 7 7Y6 C14 C9 DOUB Y N 8 7Y6 O2 C15 SING N N 9 7Y6 C15 C19 SING N N 10 7Y6 C15 C16 SING N N 11 7Y6 C19 C18 SING N N 12 7Y6 C18 N2 SING N N 13 7Y6 N2 C17 SING N N 14 7Y6 C17 C16 SING N N 15 7Y6 C9 C8 SING N N 16 7Y6 C8 O1 DOUB N N 17 7Y6 C8 N1 SING N N 18 7Y6 N C7 DOUB N N 19 7Y6 N1 C7 SING N N 20 7Y6 C7 C6 SING N N 21 7Y6 C6 C5 SING N N 22 7Y6 C5 C4 SING Y N 23 7Y6 C5 C20 DOUB Y N 24 7Y6 C4 C3 DOUB Y N 25 7Y6 C3 C2 SING Y N 26 7Y6 C2 C1 DOUB Y N 27 7Y6 C20 C1 SING Y N 28 7Y6 C1 O SING N N 29 7Y6 O C SING N N 30 7Y6 C11 H11 SING N N 31 7Y6 C13 H13 SING N N 32 7Y6 C10 H10 SING N N 33 7Y6 C15 H15 SING N N 34 7Y6 C19 H191 SING N N 35 7Y6 C19 H192 SING N N 36 7Y6 C16 H161 SING N N 37 7Y6 C16 H162 SING N N 38 7Y6 C18 H181 SING N N 39 7Y6 C18 H182 SING N N 40 7Y6 N2 H2 SING N N 41 7Y6 C17 H171 SING N N 42 7Y6 C17 H172 SING N N 43 7Y6 N1 H1 SING N N 44 7Y6 N H SING N N 45 7Y6 C6 H61C SING N N 46 7Y6 C6 H62C SING N N 47 7Y6 C4 H4 SING N N 48 7Y6 C20 H20 SING N N 49 7Y6 C3 H3 SING N N 50 7Y6 C2 HA SING N N 51 7Y6 C HC1 SING N N 52 7Y6 C HC2 SING N N 53 7Y6 C HC3 SING N N 54 # 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 7Y6 SMILES ACDLabs 12.01 "Clc3cc(OC1CCNCC1)c(C(=O)NC(=[N@H])Cc2cccc(OC)c2)cc3" 7Y6 InChI InChI 1.03 "InChI=1S/C21H24ClN3O3/c1-27-17-4-2-3-14(11-17)12-20(23)25-21(26)18-6-5-15(22)13-19(18)28-16-7-9-24-10-8-16/h2-6,11,13,16,24H,7-10,12H2,1H3,(H2,23,25,26)" 7Y6 InChIKey InChI 1.03 LWKDHLRBDHZTMF-UHFFFAOYSA-N 7Y6 SMILES_CANONICAL CACTVS 3.385 "COc1cccc(CC(=N)NC(=O)c2ccc(Cl)cc2OC3CCNCC3)c1" 7Y6 SMILES CACTVS 3.385 "COc1cccc(CC(=N)NC(=O)c2ccc(Cl)cc2OC3CCNCC3)c1" 7Y6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C(\Cc1cccc(c1)OC)/NC(=O)c2ccc(cc2OC3CCNCC3)Cl" 7Y6 SMILES "OpenEye OEToolkits" 1.9.2 "COc1cccc(c1)CC(=N)NC(=O)c2ccc(cc2OC3CCNCC3)Cl" # 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 7Y6 "SYSTEMATIC NAME" ACDLabs 12.01 "4-chloro-N-[(1E)-2-(3-methoxyphenyl)ethanimidoyl]-2-(piperidin-4-yloxy)benzamide" 7Y6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-chloranyl-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-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 7Y6 "Create component" 2013-10-10 EBI 7Y6 "Modify descriptor" 2014-09-05 RCSB 7Y6 "Initial release" 2016-02-03 RCSB #