data_IXY # _chem_comp.id IXY _chem_comp.name "N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H30 N4 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 486.628 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IXY _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 3WZ7 _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 IXY C1 C1 C 0 1 N N N 48.399 11.348 9.518 4.485 4.335 -0.928 C1 IXY 1 IXY C2 C2 C 0 1 Y N N 47.600 10.091 9.290 3.671 3.147 -0.453 C2 IXY 2 IXY C3 C3 C 0 1 Y N N 46.114 9.857 9.078 4.171 2.121 0.246 C3 IXY 3 IXY C4 C4 C 0 1 N N N 45.423 11.226 9.123 5.632 2.016 0.655 C4 IXY 4 IXY C5 C5 C 0 1 N N N 46.152 12.350 9.847 6.452 2.987 -0.197 C5 IXY 5 IXY C6 C6 C 0 1 N N N 47.531 12.567 9.258 5.802 4.372 -0.148 C6 IXY 6 IXY S7 S7 S 0 1 Y N N 48.102 8.525 9.196 1.953 2.927 -0.740 S7 IXY 7 IXY C8 C8 C 0 1 Y N N 46.939 7.430 8.938 1.921 1.441 0.091 C8 IXY 8 IXY C9 C9 C 0 1 Y N N 45.736 8.375 8.879 3.163 1.126 0.566 C9 IXY 9 IXY C10 C10 C 0 1 N N N 44.474 7.587 8.641 3.450 -0.096 1.324 C10 IXY 10 IXY O11 O11 O 0 1 N N N 43.565 7.681 9.470 3.353 -0.096 2.537 O11 IXY 11 IXY N12 N12 N 0 1 N N N 44.353 6.883 7.514 3.819 -1.219 0.677 N12 IXY 12 IXY C13 C13 C 0 1 N N N 43.164 6.120 7.148 4.106 -2.440 1.435 C13 IXY 13 IXY C14 C14 C 0 1 Y N N 42.090 7.088 6.670 4.494 -3.542 0.483 C14 IXY 14 IXY C15 C15 C 0 1 Y N N 42.428 8.361 6.232 5.820 -3.722 0.138 C15 IXY 15 IXY C16 C16 C 0 1 Y N N 41.430 9.226 5.787 6.176 -4.733 -0.735 C16 IXY 16 IXY C17 C17 C 0 1 Y N N 40.095 8.834 5.773 5.206 -5.564 -1.262 C17 IXY 17 IXY C18 C18 C 0 1 Y N N 39.748 7.558 6.193 3.879 -5.385 -0.916 C18 IXY 18 IXY C19 C19 C 0 1 Y N N 40.748 6.697 6.636 3.524 -4.377 -0.040 C19 IXY 19 IXY N20 N20 N 0 1 N N N 47.046 6.102 8.817 0.790 0.658 0.262 N20 IXY 20 IXY C21 C21 C 0 1 N N N 46.757 5.245 9.785 -0.392 1.060 -0.248 C21 IXY 21 IXY O22 O22 O 0 1 N N N 46.347 5.593 10.878 -0.465 2.106 -0.856 O22 IXY 22 IXY C23 C23 C 0 1 N N N 46.949 3.784 9.463 -1.621 0.209 -0.061 C23 IXY 23 IXY N24 N24 N 0 1 N N N 46.194 2.960 10.391 -2.770 0.860 -0.704 N24 IXY 24 IXY C25 C25 C 0 1 N N N 44.757 2.839 10.233 -3.989 0.057 -0.543 C25 IXY 25 IXY C26 C26 C 0 1 N N N 44.207 1.855 11.246 -5.161 0.767 -1.224 C26 IXY 26 IXY C27 C27 C 0 1 Y N N 42.731 1.687 11.018 -6.412 -0.057 -1.058 C27 IXY 27 IXY C28 C28 C 0 1 Y N N 41.741 2.653 11.186 -6.904 -0.947 -1.935 C28 IXY 28 IXY N29 N29 N 0 1 Y N N 40.516 2.136 10.887 -8.054 -1.501 -1.441 N29 IXY 29 IXY C30 C30 C 0 1 Y N N 40.654 0.841 10.522 -8.337 -0.967 -0.204 C30 IXY 30 IXY C31 C31 C 0 1 Y N N 42.094 0.528 10.599 -7.318 -0.044 0.092 C31 IXY 31 IXY C32 C32 C 0 1 Y N N 42.578 -0.741 10.286 -7.342 0.655 1.301 C32 IXY 32 IXY C33 C33 C 0 1 Y N N 41.657 -1.710 9.902 -8.354 0.435 2.192 C33 IXY 33 IXY C34 C34 C 0 1 Y N N 40.293 -1.423 9.823 -9.360 -0.478 1.906 C34 IXY 34 IXY C35 C35 C 0 1 Y N N 39.776 -0.159 10.123 -9.361 -1.172 0.716 C35 IXY 35 IXY H1 H1 H 0 1 N N N 48.756 11.370 10.558 4.694 4.232 -1.993 H1 IXY 36 IXY H2 H2 H 0 1 N N N 49.261 11.361 8.834 3.928 5.254 -0.750 H2 IXY 37 IXY H4 H4 H 0 1 N N N 45.263 11.550 8.084 5.736 2.276 1.708 H4 IXY 38 IXY H5 H5 H 0 1 N N N 44.450 11.090 9.618 5.985 0.998 0.491 H5 IXY 39 IXY H6 H6 H 0 1 N N N 45.569 13.278 9.751 7.468 3.047 0.195 H6 IXY 40 IXY H7 H7 H 0 1 N N N 46.252 12.088 10.911 6.479 2.634 -1.228 H7 IXY 41 IXY H8 H8 H 0 1 N N N 47.992 13.450 9.724 6.472 5.106 -0.598 H8 IXY 42 IXY H9 H9 H 0 1 N N N 47.444 12.728 8.173 5.604 4.646 0.888 H9 IXY 43 IXY H11 H11 H 0 1 N N N 45.126 6.878 6.880 3.896 -1.219 -0.290 H11 IXY 44 IXY H12 H12 H 0 1 N N N 43.411 5.414 6.342 4.925 -2.253 2.129 H12 IXY 45 IXY H13 H13 H 0 1 N N N 42.798 5.563 8.023 3.218 -2.737 1.993 H13 IXY 46 IXY H14 H14 H 0 1 N N N 43.460 8.680 6.236 6.578 -3.072 0.550 H14 IXY 47 IXY H15 H15 H 0 1 N N N 41.697 10.216 5.448 7.212 -4.873 -1.005 H15 IXY 48 IXY H16 H16 H 0 1 N N N 39.332 9.520 5.437 5.484 -6.354 -1.944 H16 IXY 49 IXY H17 H17 H 0 1 N N N 38.717 7.237 6.176 3.121 -6.035 -1.328 H17 IXY 50 IXY H18 H18 H 0 1 N N N 40.481 5.702 6.961 2.488 -4.239 0.234 H18 IXY 51 IXY H19 H19 H 0 1 N N N 47.363 5.734 7.943 0.848 -0.179 0.749 H19 IXY 52 IXY H20 H20 H 0 1 N N N 46.600 3.589 8.438 -1.458 -0.769 -0.514 H20 IXY 53 IXY H21 H21 H 0 1 N N N 48.017 3.533 9.541 -1.821 0.087 1.003 H21 IXY 54 IXY H22 H22 H 0 1 N N N 46.572 2.036 10.333 -2.902 1.795 -0.347 H22 IXY 55 IXY H24 H24 H 0 1 N N N 44.289 3.822 10.389 -3.842 -0.922 -0.999 H24 IXY 56 IXY H25 H25 H 0 1 N N N 44.531 2.482 9.218 -4.206 -0.065 0.518 H25 IXY 57 IXY H26 H26 H 0 1 N N N 44.711 0.884 11.128 -5.308 1.746 -0.768 H26 IXY 58 IXY H27 H27 H 0 1 N N N 44.381 2.237 12.263 -4.945 0.889 -2.285 H27 IXY 59 IXY H28 H28 H 0 1 N N N 41.919 3.668 11.508 -6.458 -1.189 -2.888 H28 IXY 60 IXY H29 H29 H 0 1 N N N 39.651 2.636 10.931 -8.590 -2.169 -1.896 H29 IXY 61 IXY H30 H30 H 0 1 N N N 43.633 -0.965 10.340 -6.562 1.366 1.531 H30 IXY 62 IXY H31 H31 H 0 1 N N N 42.004 -2.704 9.660 -8.372 0.976 3.127 H31 IXY 63 IXY H32 H32 H 0 1 N N N 39.613 -2.205 9.519 -10.153 -0.641 2.620 H32 IXY 64 IXY H33 H33 H 0 1 N N N 38.717 0.036 10.046 -10.147 -1.881 0.502 H33 IXY 65 # 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 IXY C1 C2 SING N N 1 IXY C1 C6 SING N N 2 IXY C2 C3 DOUB Y N 3 IXY C2 S7 SING Y N 4 IXY C3 C4 SING N N 5 IXY C3 C9 SING Y N 6 IXY C4 C5 SING N N 7 IXY C5 C6 SING N N 8 IXY S7 C8 SING Y N 9 IXY C8 C9 DOUB Y N 10 IXY C8 N20 SING N N 11 IXY C9 C10 SING N N 12 IXY C10 O11 DOUB N N 13 IXY C10 N12 SING N N 14 IXY N12 C13 SING N N 15 IXY C13 C14 SING N N 16 IXY C14 C15 DOUB Y N 17 IXY C14 C19 SING Y N 18 IXY C15 C16 SING Y N 19 IXY C16 C17 DOUB Y N 20 IXY C17 C18 SING Y N 21 IXY C18 C19 DOUB Y N 22 IXY N20 C21 SING N N 23 IXY C21 O22 DOUB N N 24 IXY C21 C23 SING N N 25 IXY C23 N24 SING N N 26 IXY N24 C25 SING N N 27 IXY C25 C26 SING N N 28 IXY C26 C27 SING N N 29 IXY C27 C28 DOUB Y N 30 IXY C27 C31 SING Y N 31 IXY C28 N29 SING Y N 32 IXY N29 C30 SING Y N 33 IXY C30 C31 DOUB Y N 34 IXY C30 C35 SING Y N 35 IXY C31 C32 SING Y N 36 IXY C32 C33 DOUB Y N 37 IXY C33 C34 SING Y N 38 IXY C34 C35 DOUB Y N 39 IXY C1 H1 SING N N 40 IXY C1 H2 SING N N 41 IXY C4 H4 SING N N 42 IXY C4 H5 SING N N 43 IXY C5 H6 SING N N 44 IXY C5 H7 SING N N 45 IXY C6 H8 SING N N 46 IXY C6 H9 SING N N 47 IXY N12 H11 SING N N 48 IXY C13 H12 SING N N 49 IXY C13 H13 SING N N 50 IXY C15 H14 SING N N 51 IXY C16 H15 SING N N 52 IXY C17 H16 SING N N 53 IXY C18 H17 SING N N 54 IXY C19 H18 SING N N 55 IXY N20 H19 SING N N 56 IXY C23 H20 SING N N 57 IXY C23 H21 SING N N 58 IXY N24 H22 SING N N 59 IXY C25 H24 SING N N 60 IXY C25 H25 SING N N 61 IXY C26 H26 SING N N 62 IXY C26 H27 SING N N 63 IXY C28 H28 SING N N 64 IXY N29 H29 SING N N 65 IXY C32 H30 SING N N 66 IXY C33 H31 SING N N 67 IXY C34 H32 SING N N 68 IXY C35 H33 SING N N 69 # 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 IXY SMILES ACDLabs 12.01 "O=C(c1c4c(sc1NC(=O)CNCCc3c2ccccc2nc3)CCCC4)NCc5ccccc5" IXY InChI InChI 1.03 "InChI=1S/C28H30N4O2S/c33-25(18-29-15-14-20-17-30-23-12-6-4-10-21(20)23)32-28-26(22-11-5-7-13-24(22)35-28)27(34)31-16-19-8-2-1-3-9-19/h1-4,6,8-10,12,17,29-30H,5,7,11,13-16,18H2,(H,31,34)(H,32,33)" IXY InChIKey InChI 1.03 XGJXJNNCXIECFE-UHFFFAOYSA-N IXY SMILES_CANONICAL CACTVS 3.385 "O=C(CNCCc1c[nH]c2ccccc12)Nc3sc4CCCCc4c3C(=O)NCc5ccccc5" IXY SMILES CACTVS 3.385 "O=C(CNCCc1c[nH]c2ccccc12)Nc3sc4CCCCc4c3C(=O)NCc5ccccc5" IXY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CNC(=O)c2c3c(sc2NC(=O)CNCCc4c[nH]c5c4cccc5)CCCC3" IXY SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CNC(=O)c2c3c(sc2NC(=O)CNCCc4c[nH]c5c4cccc5)CCCC3" # 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 IXY "SYSTEMATIC NAME" ACDLabs 12.01 "N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide" IXY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[2-[2-(1H-indol-3-yl)ethylamino]ethanoylamino]-N-(phenylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-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 IXY "Create component" 2014-09-29 PDBJ IXY "Initial release" 2015-08-05 RCSB #