data_OYX # _chem_comp.id OYX _chem_comp.name "N-(2-cyclohexylethyl)-2-(isoquinolin-4-yl)-N-[(thiophen-2-yl)methyl]acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H28 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2023-08-18 _chem_comp.pdbx_modified_date 2023-11-03 _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 392.557 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OYX _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 7GGK _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 OYX N1 N1 N 0 1 N N N N N N 9.351 -0.735 22.595 -0.663 -0.553 0.228 N1 OYX 1 OYX C4 C1 C 0 1 Y N N N N N 5.436 1.234 17.939 5.356 0.464 -1.395 C4 OYX 2 OYX C5 C2 C 0 1 Y N N N N N 5.088 1.315 19.308 4.820 1.255 -0.366 C5 OYX 3 OYX C6 C3 C 0 1 Y N N N N N 3.961 2.025 19.785 5.427 2.451 0.047 C6 OYX 4 OYX C7 C4 C 0 1 Y N N N N N 3.665 2.040 21.117 4.863 3.178 1.051 C7 OYX 5 OYX C8 C5 C 0 1 Y N N N N N 4.475 1.378 22.030 3.693 2.753 1.677 C8 OYX 6 OYX C10 C6 C 0 1 Y N N N N N 5.910 0.617 20.234 3.628 0.823 0.272 C10 OYX 7 OYX C13 C7 C 0 1 N N N N N N 7.842 -3.082 25.222 -3.379 2.025 -0.357 C13 OYX 8 OYX C15 C8 C 0 1 N N N N N N 9.024 -4.826 26.630 -4.860 4.037 -0.378 C15 OYX 9 OYX C17 C9 C 0 1 N N N N N N 6.516 -4.869 26.449 -5.814 1.778 -0.861 C17 OYX 10 OYX C20 C10 C 0 1 Y N N N N N 11.626 0.027 22.964 -0.981 -2.901 0.755 C20 OYX 11 OYX C21 C11 C 0 1 Y N N N N N 12.201 -0.839 21.990 0.038 -3.736 0.545 C21 OYX 12 OYX C22 C12 C 0 1 Y N N N N N 13.568 -0.542 21.778 -0.317 -4.966 0.017 C22 OYX 13 OYX O O1 O 0 1 N N N N N N 9.226 0.923 21.071 0.747 0.549 -1.084 O OYX 14 OYX C C13 C 0 1 N N N N N N 8.874 -0.184 21.454 0.584 -0.246 -0.182 C OYX 15 OYX C1 C14 C 0 1 N N N N N N 7.856 -0.984 20.663 1.775 -0.890 0.479 C1 OYX 16 OYX C2 C15 C 0 1 Y N N N N N 7.012 -0.133 19.735 3.041 -0.380 -0.160 C2 OYX 17 OYX C9 C16 C 0 1 Y N N N N N 5.571 0.682 21.610 3.076 1.597 1.303 C9 OYX 18 OYX N N2 N 0 1 Y N N N N N 6.479 0.552 17.478 4.750 -0.646 -1.750 N OYX 19 OYX C3 C17 C 0 1 Y N N N N N 7.231 -0.107 18.370 3.639 -1.075 -1.167 C3 OYX 20 OYX C19 C18 C 0 1 N N N N N N 10.217 0.032 23.470 -0.860 -1.509 1.321 C19 OYX 21 OYX S S1 S 0 1 Y N N N N N 12.780 1.143 23.553 -2.485 -3.669 0.265 S OYX 22 OYX C23 C19 C 0 1 Y N N N N N 14.003 0.487 22.538 -1.622 -5.128 -0.202 C23 OYX 23 OYX C11 C20 C 0 1 N N N N N N 9.031 -2.100 23.039 -1.821 0.073 -0.415 C11 OYX 24 OYX C12 C21 C 0 1 N N N N N N 7.878 -2.095 24.036 -2.170 1.371 0.315 C12 OYX 25 OYX C18 C22 C 0 1 N N N N N N 6.604 -3.979 25.207 -4.604 1.124 -0.189 C18 OYX 26 OYX C16 C23 C 0 1 N N N N N N 7.776 -5.706 26.634 -6.086 3.136 -0.210 C16 OYX 27 OYX C14 C24 C 0 1 N N N N N N 9.088 -3.951 25.375 -3.651 3.383 0.294 C14 OYX 28 OYX H1 H1 H 0 1 N N N N N N 4.817 1.758 17.226 6.261 0.770 -1.898 H1 OYX 29 OYX H2 H2 H 0 1 N N N N N N 3.330 2.559 19.090 6.334 2.793 -0.429 H2 OYX 30 OYX H3 H3 H 0 1 N N N N N N 2.792 2.572 21.465 5.330 4.098 1.368 H3 OYX 31 OYX H4 H4 H 0 1 N N N N N N 4.235 1.414 23.082 3.267 3.349 2.471 H4 OYX 32 OYX H5 H5 H 0 1 N N N N N N 7.773 -2.469 26.133 -3.173 2.165 -1.418 H5 OYX 33 OYX H6 H6 H 0 1 N N N N N N 9.916 -5.469 26.663 -4.655 4.177 -1.439 H6 OYX 34 OYX H7 H7 H 0 1 N N N N N N 9.007 -4.177 27.518 -5.054 5.004 0.085 H7 OYX 35 OYX H8 H8 H 0 1 N N N N N N 6.378 -4.232 27.335 -5.608 1.918 -1.922 H8 OYX 36 OYX H9 H9 H 0 1 N N N N N N 5.653 -5.543 26.344 -6.687 1.136 -0.741 H9 OYX 37 OYX H10 H10 H 0 1 N N N N N N 11.662 -1.623 21.478 1.061 -3.474 0.770 H10 OYX 38 OYX H11 H11 H 0 1 N N N N N N 14.196 -1.080 21.083 0.410 -5.735 -0.202 H11 OYX 39 OYX H12 H12 H 0 1 N N N N N N 7.188 -1.496 21.371 1.778 -0.643 1.541 H12 OYX 40 OYX H13 H13 H 0 1 N N N N N N 8.392 -1.731 20.060 1.717 -1.972 0.358 H13 OYX 41 OYX H14 H14 H 0 1 N N N N N N 6.189 0.174 22.335 2.170 1.279 1.796 H14 OYX 42 OYX H15 H15 H 0 1 N N N N N N 8.076 -0.663 17.992 3.191 -1.997 -1.506 H15 OYX 43 OYX H16 H16 H 0 1 N N N N N N 9.855 1.070 23.517 -0.008 -1.465 1.999 H16 OYX 44 OYX H17 H17 H 0 1 N N N N N N 10.194 -0.410 24.477 -1.771 -1.257 1.864 H17 OYX 45 OYX H18 H18 H 0 1 N N N N N N 15.016 0.860 22.511 -2.079 -6.019 -0.609 H18 OYX 46 OYX H19 H19 H 0 1 N N N N N N 8.748 -2.705 22.165 -1.583 0.294 -1.456 H19 OYX 47 OYX H20 H20 H 0 1 N N N N N N 9.918 -2.540 23.518 -2.671 -0.608 -0.374 H20 OYX 48 OYX H21 H21 H 0 1 N N N N N N 7.846 -1.085 24.470 -1.319 2.051 0.273 H21 OYX 49 OYX H22 H22 H 0 1 N N N N N N 6.962 -2.274 23.454 -2.408 1.150 1.355 H22 OYX 50 OYX H23 H23 H 0 1 N N N N N N 5.707 -3.343 25.163 -4.410 0.157 -0.652 H23 OYX 51 OYX H24 H24 H 0 1 N N N N N N 6.643 -4.620 24.314 -4.810 0.984 0.872 H24 OYX 52 OYX H25 H25 H 0 1 N N N N N N 7.715 -6.240 27.594 -6.291 2.996 0.851 H25 OYX 53 OYX H26 H26 H 0 1 N N N N N N 7.847 -6.435 25.813 -6.947 3.602 -0.689 H26 OYX 54 OYX H27 H27 H 0 1 N N N N N N 9.178 -4.601 24.492 -3.857 3.243 1.355 H27 OYX 55 OYX H28 H28 H 0 1 N N N N N N 9.971 -3.298 25.441 -2.778 4.024 0.174 H28 OYX 56 # 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 OYX N C4 DOUB Y N 1 OYX N C3 SING Y N 2 OYX C4 C5 SING Y N 3 OYX C3 C2 DOUB Y N 4 OYX C5 C6 DOUB Y N 5 OYX C5 C10 SING Y N 6 OYX C2 C10 SING Y N 7 OYX C2 C1 SING N N 8 OYX C6 C7 SING Y N 9 OYX C10 C9 DOUB Y N 10 OYX C1 C SING N N 11 OYX O C DOUB N N 12 OYX C7 C8 DOUB Y N 13 OYX C N1 SING N N 14 OYX C9 C8 SING Y N 15 OYX C22 C21 SING Y N 16 OYX C22 C23 DOUB Y N 17 OYX C21 C20 DOUB Y N 18 OYX C23 S SING Y N 19 OYX N1 C11 SING N N 20 OYX N1 C19 SING N N 21 OYX C20 C19 SING N N 22 OYX C20 S SING Y N 23 OYX C11 C12 SING N N 24 OYX C12 C13 SING N N 25 OYX C18 C13 SING N N 26 OYX C18 C17 SING N N 27 OYX C13 C14 SING N N 28 OYX C14 C15 SING N N 29 OYX C17 C16 SING N N 30 OYX C15 C16 SING N N 31 OYX C4 H1 SING N N 32 OYX C6 H2 SING N N 33 OYX C7 H3 SING N N 34 OYX C8 H4 SING N N 35 OYX C13 H5 SING N N 36 OYX C15 H6 SING N N 37 OYX C15 H7 SING N N 38 OYX C17 H8 SING N N 39 OYX C17 H9 SING N N 40 OYX C21 H10 SING N N 41 OYX C22 H11 SING N N 42 OYX C1 H12 SING N N 43 OYX C1 H13 SING N N 44 OYX C9 H14 SING N N 45 OYX C3 H15 SING N N 46 OYX C19 H16 SING N N 47 OYX C19 H17 SING N N 48 OYX C23 H18 SING N N 49 OYX C11 H19 SING N N 50 OYX C11 H20 SING N N 51 OYX C12 H21 SING N N 52 OYX C12 H22 SING N N 53 OYX C18 H23 SING N N 54 OYX C18 H24 SING N N 55 OYX C16 H25 SING N N 56 OYX C16 H26 SING N N 57 OYX C14 H27 SING N N 58 OYX C14 H28 SING N N 59 # 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 OYX SMILES ACDLabs 12.01 "O=C(Cc1cncc2ccccc21)N(CCC1CCCCC1)Cc1cccs1" OYX InChI InChI 1.06 "InChI=1S/C24H28N2OS/c27-24(15-21-17-25-16-20-9-4-5-11-23(20)21)26(18-22-10-6-14-28-22)13-12-19-7-2-1-3-8-19/h4-6,9-11,14,16-17,19H,1-3,7-8,12-13,15,18H2" OYX InChIKey InChI 1.06 COUGPWQMAYMVGH-UHFFFAOYSA-N OYX SMILES_CANONICAL CACTVS 3.385 "O=C(Cc1cncc2ccccc12)N(CCC3CCCCC3)Cc4sccc4" OYX SMILES CACTVS 3.385 "O=C(Cc1cncc2ccccc12)N(CCC3CCCCC3)Cc4sccc4" OYX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cncc2CC(=O)N(CCC3CCCCC3)Cc4cccs4" OYX SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cncc2CC(=O)N(CCC3CCCCC3)Cc4cccs4" # 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 OYX "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-cyclohexylethyl)-2-(isoquinolin-4-yl)-N-[(thiophen-2-yl)methyl]acetamide" OYX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(2-cyclohexylethyl)-2-isoquinolin-4-yl-~{N}-(thiophen-2-ylmethyl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OYX "Create component" 2023-08-18 RCSB OYX "Initial release" 2023-11-08 RCSB #