data_IXZ # _chem_comp.id IXZ _chem_comp.name "N-benzyl-2-[(N-benzylglycyl)amino]-4-phenylthiophene-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H25 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-25 _chem_comp.pdbx_modified_date 2015-07-31 _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 455.571 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IXZ _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 3WZ6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 IXZ O1 O1 O 0 1 N N N 46.461 5.850 10.840 2.496 -1.379 0.497 O1 IXZ 1 IXZ C18 C18 C 0 1 N N N 47.088 5.524 9.858 2.123 -0.456 -0.196 C18 IXZ 2 IXZ C19 C19 C 0 1 N N N 47.537 4.089 9.681 3.122 0.541 -0.724 C19 IXZ 3 IXZ N2 N2 N 0 1 N N N 46.586 3.228 10.410 4.468 0.177 -0.261 N2 IXZ 4 IXZ C20 C20 C 0 1 N N N 45.387 2.988 9.581 5.470 1.130 -0.757 C20 IXZ 5 IXZ C21 C21 C 0 1 Y N N 44.318 2.146 10.237 6.836 0.725 -0.264 C21 IXZ 6 IXZ C23 C23 C 0 1 Y N N 44.417 0.764 10.222 7.305 1.207 0.944 C23 IXZ 7 IXZ C25 C25 C 0 1 Y N N 43.425 -0.006 10.813 8.557 0.836 1.396 C25 IXZ 8 IXZ C26 C26 C 0 1 Y N N 42.335 0.605 11.410 9.340 -0.018 0.641 C26 IXZ 9 IXZ C24 C24 C 0 1 Y N N 42.236 1.987 11.424 8.870 -0.501 -0.566 C24 IXZ 10 IXZ C22 C22 C 0 1 Y N N 43.226 2.757 10.837 7.616 -0.133 -1.016 C22 IXZ 11 IXZ N1 N1 N 0 1 N N N 47.400 6.461 8.889 0.816 -0.326 -0.499 N1 IXZ 12 IXZ C2 C2 C 0 1 Y N N 46.901 7.785 8.845 -0.102 -1.247 -0.018 C2 IXZ 13 IXZ S S S 0 1 Y N N 47.849 9.076 8.865 0.294 -2.583 0.962 S IXZ 14 IXZ C3 C3 C 0 1 Y N N 45.581 8.212 8.798 -1.447 -1.200 -0.263 C3 IXZ 15 IXZ C1 C1 C 0 1 Y N N 45.479 9.608 8.765 -2.174 -2.288 0.369 C1 IXZ 16 IXZ C4 C4 C 0 1 Y N N 44.217 10.379 8.713 -3.641 -2.468 0.259 C4 IXZ 17 IXZ C6 C6 C 0 1 Y N N 43.161 9.958 7.915 -4.498 -1.398 0.514 C6 IXZ 18 IXZ C8 C8 C 0 1 Y N N 41.982 10.692 7.874 -5.863 -1.572 0.410 C8 IXZ 19 IXZ C9 C9 C 0 1 Y N N 41.861 11.856 8.619 -6.382 -2.804 0.054 C9 IXZ 20 IXZ C7 C7 C 0 1 Y N N 42.916 12.281 9.413 -5.536 -3.869 -0.200 C7 IXZ 21 IXZ C5 C5 C 0 1 Y N N 44.092 11.547 9.457 -4.169 -3.706 -0.104 C5 IXZ 22 IXZ C C C 0 1 Y N N 46.722 10.213 8.803 -1.375 -3.115 1.053 C IXZ 23 IXZ C10 C10 C 0 1 N N N 44.418 7.307 8.777 -2.087 -0.163 -1.077 C10 IXZ 24 IXZ O O O 0 1 N N N 43.564 7.388 9.634 -2.217 -0.324 -2.276 O IXZ 25 IXZ N N N 0 1 N N N 44.329 6.364 7.771 -2.532 0.970 -0.496 N IXZ 26 IXZ C11 C11 C 0 1 N N N 43.164 5.492 7.550 -3.172 2.007 -1.310 C11 IXZ 27 IXZ C12 C12 C 0 1 Y N N 41.993 6.292 7.052 -3.575 3.160 -0.427 C12 IXZ 28 IXZ C14 C14 C 0 1 Y N N 42.133 7.125 5.954 -4.823 3.173 0.167 C14 IXZ 29 IXZ C16 C16 C 0 1 Y N N 41.052 7.864 5.505 -5.193 4.231 0.976 C16 IXZ 30 IXZ C17 C17 C 0 1 Y N N 39.829 7.772 6.150 -4.314 5.276 1.191 C17 IXZ 31 IXZ C15 C15 C 0 1 Y N N 39.693 6.942 7.253 -3.065 5.262 0.599 C15 IXZ 32 IXZ C13 C13 C 0 1 Y N N 40.774 6.202 7.705 -2.694 4.202 -0.207 C13 IXZ 33 IXZ H1 H1 H 0 1 N N N 47.538 3.826 8.613 3.099 0.537 -1.813 H1 IXZ 34 IXZ H2 H2 H 0 1 N N N 48.549 3.960 10.091 2.869 1.536 -0.358 H2 IXZ 35 IXZ H3 H3 H 0 1 N N N 46.316 3.679 11.261 4.701 -0.766 -0.532 H3 IXZ 36 IXZ H5 H5 H 0 1 N N N 45.705 2.479 8.659 5.463 1.130 -1.847 H5 IXZ 37 IXZ H6 H6 H 0 1 N N N 44.946 3.963 9.328 5.234 2.129 -0.392 H6 IXZ 38 IXZ H7 H7 H 0 1 N N N 45.264 0.287 9.752 6.694 1.874 1.533 H7 IXZ 39 IXZ H8 H8 H 0 1 N N N 43.503 -1.083 10.807 8.924 1.212 2.339 H8 IXZ 40 IXZ H9 H9 H 0 1 N N N 41.562 0.004 11.865 10.319 -0.308 0.995 H9 IXZ 41 IXZ H10 H10 H 0 1 N N N 41.387 2.463 11.892 9.482 -1.167 -1.156 H10 IXZ 42 IXZ H11 H11 H 0 1 N N N 43.148 3.834 10.846 7.248 -0.513 -1.957 H11 IXZ 43 IXZ H12 H12 H 0 1 N N N 48.027 6.181 8.162 0.518 0.412 -1.053 H12 IXZ 44 IXZ H13 H13 H 0 1 N N N 43.257 9.058 7.325 -4.095 -0.436 0.792 H13 IXZ 45 IXZ H14 H14 H 0 1 N N N 41.159 10.356 7.261 -6.528 -0.744 0.607 H14 IXZ 46 IXZ H15 H15 H 0 1 N N N 40.947 12.430 8.581 -7.451 -2.935 -0.025 H15 IXZ 47 IXZ H16 H16 H 0 1 N N N 42.822 13.184 9.997 -5.946 -4.829 -0.477 H16 IXZ 48 IXZ H17 H17 H 0 1 N N N 44.914 11.884 10.071 -3.510 -4.537 -0.307 H17 IXZ 49 IXZ H18 H18 H 0 1 N N N 46.903 11.278 8.793 -1.713 -3.986 1.596 H18 IXZ 50 IXZ H19 H19 H 0 1 N N N 45.108 6.268 7.152 -2.429 1.098 0.459 H19 IXZ 51 IXZ H20 H20 H 0 1 N N N 42.892 5.004 8.498 -2.472 2.357 -2.068 H20 IXZ 52 IXZ H21 H21 H 0 1 N N N 43.422 4.726 6.804 -4.057 1.594 -1.794 H21 IXZ 53 IXZ H22 H22 H 0 1 N N N 43.085 7.198 5.449 -5.510 2.356 -0.002 H22 IXZ 54 IXZ H23 H23 H 0 1 N N N 41.162 8.514 4.650 -6.168 4.241 1.439 H23 IXZ 55 IXZ H24 H24 H 0 1 N N N 38.985 8.344 5.795 -4.603 6.103 1.823 H24 IXZ 56 IXZ H25 H25 H 0 1 N N N 38.742 6.872 7.761 -2.378 6.079 0.767 H25 IXZ 57 IXZ H26 H26 H 0 1 N N N 40.667 5.557 8.564 -1.717 4.189 -0.667 H26 IXZ 58 # 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 IXZ C16 C14 DOUB Y N 1 IXZ C16 C17 SING Y N 2 IXZ C14 C12 SING Y N 3 IXZ C17 C15 DOUB Y N 4 IXZ C12 C11 SING N N 5 IXZ C12 C13 DOUB Y N 6 IXZ C15 C13 SING Y N 7 IXZ C11 N SING N N 8 IXZ N C10 SING N N 9 IXZ C8 C6 DOUB Y N 10 IXZ C8 C9 SING Y N 11 IXZ C6 C4 SING Y N 12 IXZ C9 C7 DOUB Y N 13 IXZ C4 C1 SING N N 14 IXZ C4 C5 DOUB Y N 15 IXZ C1 C3 SING Y N 16 IXZ C1 C DOUB Y N 17 IXZ C10 C3 SING N N 18 IXZ C10 O DOUB N N 19 IXZ C3 C2 DOUB Y N 20 IXZ C S SING Y N 21 IXZ C2 S SING Y N 22 IXZ C2 N1 SING N N 23 IXZ N1 C18 SING N N 24 IXZ C7 C5 SING Y N 25 IXZ C20 C21 SING N N 26 IXZ C20 N2 SING N N 27 IXZ C19 C18 SING N N 28 IXZ C19 N2 SING N N 29 IXZ C18 O1 DOUB N N 30 IXZ C23 C21 DOUB Y N 31 IXZ C23 C25 SING Y N 32 IXZ C21 C22 SING Y N 33 IXZ C25 C26 DOUB Y N 34 IXZ C22 C24 DOUB Y N 35 IXZ C26 C24 SING Y N 36 IXZ C19 H1 SING N N 37 IXZ C19 H2 SING N N 38 IXZ N2 H3 SING N N 39 IXZ C20 H5 SING N N 40 IXZ C20 H6 SING N N 41 IXZ C23 H7 SING N N 42 IXZ C25 H8 SING N N 43 IXZ C26 H9 SING N N 44 IXZ C24 H10 SING N N 45 IXZ C22 H11 SING N N 46 IXZ N1 H12 SING N N 47 IXZ C6 H13 SING N N 48 IXZ C8 H14 SING N N 49 IXZ C9 H15 SING N N 50 IXZ C7 H16 SING N N 51 IXZ C5 H17 SING N N 52 IXZ C H18 SING N N 53 IXZ N H19 SING N N 54 IXZ C11 H20 SING N N 55 IXZ C11 H21 SING N N 56 IXZ C14 H22 SING N N 57 IXZ C16 H23 SING N N 58 IXZ C17 H24 SING N N 59 IXZ C15 H25 SING N N 60 IXZ C13 H26 SING N N 61 # 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 IXZ SMILES ACDLabs 12.01 "O=C(Nc2scc(c1ccccc1)c2C(=O)NCc3ccccc3)CNCc4ccccc4" IXZ InChI InChI 1.03 "InChI=1S/C27H25N3O2S/c31-24(18-28-16-20-10-4-1-5-11-20)30-27-25(23(19-33-27)22-14-8-3-9-15-22)26(32)29-17-21-12-6-2-7-13-21/h1-15,19,28H,16-18H2,(H,29,32)(H,30,31)" IXZ InChIKey InChI 1.03 FATCVHYQVCDDIO-UHFFFAOYSA-N IXZ SMILES_CANONICAL CACTVS 3.385 "O=C(CNCc1ccccc1)Nc2scc(c3ccccc3)c2C(=O)NCc4ccccc4" IXZ SMILES CACTVS 3.385 "O=C(CNCc1ccccc1)Nc2scc(c3ccccc3)c2C(=O)NCc4ccccc4" IXZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CNCC(=O)Nc2c(c(cs2)c3ccccc3)C(=O)NCc4ccccc4" IXZ SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CNCC(=O)Nc2c(c(cs2)c3ccccc3)C(=O)NCc4ccccc4" # 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 IXZ "SYSTEMATIC NAME" ACDLabs 12.01 "N-benzyl-2-[(N-benzylglycyl)amino]-4-phenylthiophene-3-carboxamide" IXZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-phenyl-N-(phenylmethyl)-2-[2-[(phenylmethyl)amino]ethanoylamino]thiophene-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IXZ "Create component" 2014-09-25 PDBJ IXZ "Initial release" 2015-08-05 RCSB #