data_IXV # _chem_comp.id IXV _chem_comp.name "N-benzyl-4-phenyl-2-[(N-phenyl-beta-alanyl)amino]thiophene-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 2014-09-29 _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 IXV _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 3WZ8 _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 IXV O1 O1 O 0 1 N N N 23.142 3.048 55.996 2.388 -1.600 0.557 O1 IXV 1 IXV C18 C18 C 0 1 N N N 22.660 3.016 57.106 2.075 -0.639 -0.114 C18 IXV 2 IXV C19 C19 C 0 1 N N N 22.285 1.710 57.773 3.133 0.322 -0.591 C19 IXV 3 IXV C20 C20 C 0 1 N N N 22.592 0.505 56.900 4.504 -0.140 -0.094 C20 IXV 4 IXV N2 N2 N 0 1 N N N 22.185 -0.735 57.569 5.533 0.794 -0.558 N2 IXV 5 IXV C21 C21 C 0 1 Y N N 20.952 -1.393 57.370 6.872 0.579 -0.228 C21 IXV 6 IXV C23 C23 C 0 1 Y N N 20.577 -2.486 58.141 7.849 1.464 -0.667 C23 IXV 7 IXV C25 C25 C 0 1 Y N N 19.356 -3.100 57.912 9.173 1.249 -0.337 C25 IXV 8 IXV C26 C26 C 0 1 Y N N 18.513 -2.626 56.920 9.527 0.153 0.428 C26 IXV 9 IXV C24 C24 C 0 1 Y N N 18.887 -1.533 56.156 8.557 -0.730 0.867 C24 IXV 10 IXV C22 C22 C 0 1 Y N N 20.106 -0.917 56.382 7.231 -0.518 0.546 C22 IXV 11 IXV N1 N1 N 0 1 N N N 22.419 4.180 57.797 0.783 -0.435 -0.438 N1 IXV 12 IXV C2 C2 C 0 1 Y N N 23.102 5.401 57.613 -0.189 -1.322 -0.004 C2 IXV 13 IXV S S S 0 1 Y N N 22.764 6.379 56.387 0.119 -2.701 0.948 S IXV 14 IXV C3 C3 C 0 1 Y N N 24.138 5.950 58.366 -1.525 -1.204 -0.278 C3 IXV 15 IXV C1 C1 C 0 1 Y N N 24.551 7.183 57.845 -2.316 -2.275 0.303 C1 IXV 16 IXV C4 C4 C 0 1 Y N N 25.609 8.057 58.398 -3.787 -2.382 0.154 C4 IXV 17 IXV C6 C6 C 0 1 Y N N 25.345 9.409 58.550 -4.364 -3.581 -0.261 C6 IXV 18 IXV C8 C8 C 0 1 Y N N 26.316 10.258 59.059 -5.734 -3.674 -0.398 C8 IXV 19 IXV C9 C9 C 0 1 Y N N 27.554 9.758 59.425 -6.535 -2.580 -0.124 C9 IXV 20 IXV C7 C7 C 0 1 Y N N 27.820 8.405 59.275 -5.969 -1.387 0.288 C7 IXV 21 IXV C5 C5 C 0 1 Y N N 26.850 7.553 58.760 -4.600 -1.284 0.434 C5 IXV 22 IXV C C C 0 1 Y N N 23.828 7.533 56.714 -1.575 -3.155 0.987 C IXV 23 IXV C10 C10 C 0 1 N N N 24.719 5.333 59.581 -2.095 -0.113 -1.071 C10 IXV 24 IXV O O O 0 1 N N N 24.521 5.816 60.671 -2.203 -0.230 -2.278 O IXV 25 IXV N N N 0 1 N N N 25.498 4.194 59.452 -2.501 1.021 -0.466 N IXV 26 IXV C11 C11 C 0 1 N N N 25.898 3.332 60.584 -3.072 2.112 -1.259 C11 IXV 27 IXV C12 C12 C 0 1 Y N N 24.924 2.219 60.888 -3.441 3.255 -0.349 C12 IXV 28 IXV C14 C14 C 0 1 Y N N 25.304 0.893 60.809 -4.702 3.309 0.216 C14 IXV 29 IXV C16 C16 C 0 1 Y N N 24.381 -0.104 61.095 -5.041 4.357 1.050 C16 IXV 30 IXV C17 C17 C 0 1 Y N N 23.084 0.219 61.462 -4.119 5.352 1.320 C17 IXV 31 IXV C15 C15 C 0 1 Y N N 22.702 1.550 61.539 -2.858 5.297 0.756 C15 IXV 32 IXV C13 C13 C 0 1 Y N N 23.625 2.543 61.252 -2.518 4.247 -0.075 C13 IXV 33 IXV H1 H1 H 0 1 N N N 21.207 1.722 57.992 3.132 0.352 -1.681 H1 IXV 34 IXV H2 H2 H 0 1 N N N 22.849 1.618 58.713 2.922 1.318 -0.201 H2 IXV 35 IXV H3 H3 H 0 1 N N N 23.673 0.470 56.700 4.505 -0.170 0.995 H3 IXV 36 IXV H4 H4 H 0 1 N N N 22.046 0.599 55.950 4.715 -1.136 -0.485 H4 IXV 37 IXV H5 H5 H 0 1 N N N 22.887 -1.407 57.335 5.283 1.563 -1.095 H5 IXV 38 IXV H6 H6 H 0 1 N N N 21.234 -2.855 58.915 7.573 2.320 -1.265 H6 IXV 39 IXV H7 H7 H 0 1 N N N 19.061 -3.950 58.509 9.932 1.937 -0.679 H7 IXV 40 IXV H8 H8 H 0 1 N N N 17.564 -3.109 56.742 10.563 -0.013 0.684 H8 IXV 41 IXV H9 H9 H 0 1 N N N 18.228 -1.162 55.385 8.837 -1.582 1.469 H9 IXV 42 IXV H10 H10 H 0 1 N N N 20.398 -0.064 55.787 6.474 -1.208 0.889 H10 IXV 43 IXV H11 H11 H 0 1 N N N 21.698 4.160 58.489 0.534 0.334 -0.975 H11 IXV 44 IXV H12 H12 H 0 1 N N N 24.379 9.803 58.271 -3.739 -4.436 -0.475 H12 IXV 45 IXV H13 H13 H 0 1 N N N 26.106 11.312 59.170 -6.181 -4.603 -0.719 H13 IXV 46 IXV H14 H14 H 0 1 N N N 28.309 10.418 59.825 -7.607 -2.658 -0.233 H14 IXV 47 IXV H15 H15 H 0 1 N N N 28.785 8.012 59.560 -6.599 -0.536 0.500 H15 IXV 48 IXV H16 H16 H 0 1 N N N 27.062 6.501 58.642 -4.160 -0.354 0.760 H16 IXV 49 IXV H17 H17 H 0 1 N N N 23.961 8.440 56.143 -1.967 -4.023 1.497 H17 IXV 50 IXV H18 H18 H 0 1 N N N 25.809 3.940 58.536 -2.415 1.114 0.496 H18 IXV 51 IXV H19 H19 H 0 1 N N N 26.873 2.882 60.347 -2.338 2.452 -1.990 H19 IXV 52 IXV H20 H20 H 0 1 N N N 25.993 3.962 61.481 -3.963 1.757 -1.777 H20 IXV 53 IXV H21 H21 H 0 1 N N N 26.314 0.633 60.526 -5.422 2.532 0.005 H21 IXV 54 IXV H22 H22 H 0 1 N N N 24.676 -1.141 61.031 -6.026 4.400 1.491 H22 IXV 55 IXV H23 H23 H 0 1 N N N 22.374 -0.563 61.687 -4.384 6.171 1.972 H23 IXV 56 IXV H24 H24 H 0 1 N N N 21.692 1.811 61.821 -2.139 6.074 0.967 H24 IXV 57 IXV H25 H25 H 0 1 N N N 23.330 3.580 61.312 -1.532 4.202 -0.513 H25 IXV 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 IXV O1 C18 DOUB N N 1 IXV C24 C22 DOUB Y N 2 IXV C24 C26 SING Y N 3 IXV C22 C21 SING Y N 4 IXV S C SING Y N 5 IXV S C2 SING Y N 6 IXV C C1 DOUB Y N 7 IXV C20 N2 SING N N 8 IXV C20 C19 SING N N 9 IXV C26 C25 DOUB Y N 10 IXV C18 C19 SING N N 11 IXV C18 N1 SING N N 12 IXV C21 N2 SING N N 13 IXV C21 C23 DOUB Y N 14 IXV C2 N1 SING N N 15 IXV C2 C3 DOUB Y N 16 IXV C1 C3 SING Y N 17 IXV C1 C4 SING N N 18 IXV C25 C23 SING Y N 19 IXV C3 C10 SING N N 20 IXV C4 C6 DOUB Y N 21 IXV C4 C5 SING Y N 22 IXV C6 C8 SING Y N 23 IXV C5 C7 DOUB Y N 24 IXV C8 C9 DOUB Y N 25 IXV C7 C9 SING Y N 26 IXV N C10 SING N N 27 IXV N C11 SING N N 28 IXV C10 O DOUB N N 29 IXV C11 C12 SING N N 30 IXV C14 C12 DOUB Y N 31 IXV C14 C16 SING Y N 32 IXV C12 C13 SING Y N 33 IXV C16 C17 DOUB Y N 34 IXV C13 C15 DOUB Y N 35 IXV C17 C15 SING Y N 36 IXV C19 H1 SING N N 37 IXV C19 H2 SING N N 38 IXV C20 H3 SING N N 39 IXV C20 H4 SING N N 40 IXV N2 H5 SING N N 41 IXV C23 H6 SING N N 42 IXV C25 H7 SING N N 43 IXV C26 H8 SING N N 44 IXV C24 H9 SING N N 45 IXV C22 H10 SING N N 46 IXV N1 H11 SING N N 47 IXV C6 H12 SING N N 48 IXV C8 H13 SING N N 49 IXV C9 H14 SING N N 50 IXV C7 H15 SING N N 51 IXV C5 H16 SING N N 52 IXV C H17 SING N N 53 IXV N H18 SING N N 54 IXV C11 H19 SING N N 55 IXV C11 H20 SING N N 56 IXV C14 H21 SING N N 57 IXV C16 H22 SING N N 58 IXV C17 H23 SING N N 59 IXV C15 H24 SING N N 60 IXV C13 H25 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 IXV SMILES ACDLabs 12.01 "O=C(Nc2scc(c1ccccc1)c2C(=O)NCc3ccccc3)CCNc4ccccc4" IXV InChI InChI 1.03 "InChI=1S/C27H25N3O2S/c31-24(16-17-28-22-14-8-3-9-15-22)30-27-25(23(19-33-27)21-12-6-2-7-13-21)26(32)29-18-20-10-4-1-5-11-20/h1-15,19,28H,16-18H2,(H,29,32)(H,30,31)" IXV InChIKey InChI 1.03 CDYLPAHZUJIEAN-UHFFFAOYSA-N IXV SMILES_CANONICAL CACTVS 3.385 "O=C(CCNc1ccccc1)Nc2scc(c3ccccc3)c2C(=O)NCc4ccccc4" IXV SMILES CACTVS 3.385 "O=C(CCNc1ccccc1)Nc2scc(c3ccccc3)c2C(=O)NCc4ccccc4" IXV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CNC(=O)c2c(csc2NC(=O)CCNc3ccccc3)c4ccccc4" IXV SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CNC(=O)c2c(csc2NC(=O)CCNc3ccccc3)c4ccccc4" # 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 IXV "SYSTEMATIC NAME" ACDLabs 12.01 "N-benzyl-4-phenyl-2-[(N-phenyl-beta-alanyl)amino]thiophene-3-carboxamide" IXV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-phenyl-2-(3-phenylazanylpropanoylamino)-N-(phenylmethyl)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 IXV "Create component" 2014-09-29 PDBJ IXV "Initial release" 2015-08-05 RCSB #