data_MU8 # _chem_comp.id MU8 _chem_comp.name "(2~{S},4~{R})-1-[[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-6-yl]carbonyl]-~{N}-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 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 2019-10-23 _chem_comp.pdbx_modified_date 2020-07-03 _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 461.940 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MU8 _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 6T7P _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 MU8 C1 C1 C 0 1 N N R 6.737 34.955 9.181 0.354 -2.929 -1.160 C1 MU8 1 MU8 C2 C2 C 0 1 N N N 7.046 34.744 7.682 1.236 -1.703 -0.842 C2 MU8 2 MU8 C11 C3 C 0 1 Y N N 7.983 37.190 9.434 0.974 -5.287 -0.594 C11 MU8 3 MU8 C12 C4 C 0 1 N N N 3.707 35.362 7.181 -1.983 -0.025 -1.006 C12 MU8 4 MU8 C15 C5 C 0 1 Y N N 1.288 35.578 6.625 -4.242 0.719 -0.959 C15 MU8 5 MU8 C16 C6 C 0 1 Y N N 1.440 36.713 5.808 -5.295 1.188 -1.734 C16 MU8 6 MU8 C17 C7 C 0 1 Y N N -0.896 36.668 5.263 -6.277 2.189 0.207 C17 MU8 7 MU8 C18 C8 C 0 1 Y N N -1.023 35.546 6.083 -5.226 1.728 0.982 C18 MU8 8 MU8 C19 C9 C 0 1 Y N N 0.356 37.262 5.124 -6.309 1.921 -1.149 C19 MU8 9 MU8 C20 C10 C 0 1 Y N N 0.048 34.996 6.764 -4.212 0.989 0.403 C20 MU8 10 MU8 C22 C11 C 0 1 N N N 5.616 33.147 6.414 0.825 0.770 -0.906 C22 MU8 11 MU8 C23 C12 C 0 1 Y N N 6.779 32.672 5.575 2.229 1.056 -0.542 C23 MU8 12 MU8 C24 C13 C 0 1 Y N N 6.993 31.319 5.320 2.686 2.372 -0.510 C24 MU8 13 MU8 C25 C14 C 0 1 Y N N 8.732 33.274 4.209 4.406 0.283 0.111 C25 MU8 14 MU8 C26 C15 C 0 1 Y N N 7.631 33.631 4.998 3.095 0.008 -0.224 C26 MU8 15 MU8 C28 C16 C 0 1 Y N N 8.934 31.920 3.990 4.857 1.586 0.133 C28 MU8 16 MU8 C29 C17 C 0 1 Y N N 8.090 30.964 4.534 4.005 2.644 -0.167 C29 MU8 17 MU8 C31 C18 C 0 1 N N N 9.752 29.739 3.695 6.069 3.618 -0.127 C31 MU8 18 MU8 C32 C19 C 0 1 N N S 10.011 31.196 3.202 6.217 2.185 0.438 C32 MU8 19 MU8 C4 C20 C 0 1 N N S 4.634 34.599 8.098 -0.912 -0.927 -1.564 C4 MU8 20 MU8 C5 C21 C 0 1 N N N 5.317 35.548 9.116 -1.087 -2.369 -1.025 C5 MU8 21 MU8 N13 N1 N 0 1 N N N 2.411 35.051 7.306 -3.217 -0.030 -1.548 N13 MU8 22 MU8 N3 N2 N 0 1 N N N 5.777 34.129 7.343 0.422 -0.504 -1.087 N3 MU8 23 MU8 N33 N3 N 0 1 N N N 9.747 31.362 1.751 6.471 2.215 1.885 N33 MU8 24 MU8 O14 O1 O 0 1 N N N 4.171 36.187 6.399 -1.734 0.705 -0.071 O14 MU8 25 MU8 O27 O2 O 0 1 N N N 4.516 32.646 6.216 0.035 1.683 -1.043 O27 MU8 26 MU8 O30 O3 O 0 1 N N N 8.406 29.661 4.237 4.649 3.839 -0.064 O30 MU8 27 MU8 C10 C22 C 0 1 Y N N 9.783 36.061 11.237 0.650 -4.797 2.108 C10 MU8 28 MU8 C6 C23 C 0 1 Y N N 7.840 35.840 9.787 0.593 -4.031 -0.160 C6 MU8 29 MU8 C7 C24 C 0 1 Y N N 8.759 35.289 10.680 0.431 -3.786 1.191 C7 MU8 30 MU8 C8 C25 C 0 1 Y N N 9.911 37.407 10.892 1.032 -6.053 1.673 C8 MU8 31 MU8 C9 C26 C 0 1 Y N N 9.007 37.970 9.986 1.194 -6.298 0.322 C9 MU8 32 MU8 CL CL1 CL 0 0 N N N -2.546 34.762 6.304 -5.183 2.079 2.682 CL MU8 33 MU8 H1 H1 H 0 1 N N N 6.712 33.983 9.696 0.536 -3.283 -2.174 H1 MU8 34 MU8 H2 H2 H 0 1 N N N 7.901 34.071 7.516 1.550 -1.732 0.201 H2 MU8 35 MU8 H3 H3 H 0 1 N N N 7.215 35.690 7.147 2.111 -1.699 -1.492 H3 MU8 36 MU8 H4 H4 H 0 1 N N N 7.296 37.633 8.729 1.097 -5.479 -1.650 H4 MU8 37 MU8 H5 H5 H 0 1 N N N 2.415 37.168 5.709 -5.321 0.979 -2.793 H5 MU8 38 MU8 H6 H6 H 0 1 N N N -1.754 37.069 4.745 -7.068 2.767 0.661 H6 MU8 39 MU8 H7 H7 H 0 1 N N N 0.485 38.132 4.498 -7.127 2.286 -1.751 H7 MU8 40 MU8 H8 H8 H 0 1 N N N -0.086 34.128 7.392 -3.397 0.622 1.009 H8 MU8 41 MU8 H9 H9 H 0 1 N N N 6.329 30.567 5.719 2.014 3.182 -0.751 H9 MU8 42 MU8 H10 H10 H 0 1 N N N 9.393 34.019 3.791 5.079 -0.524 0.358 H10 MU8 43 MU8 H11 H11 H 0 1 N N N 7.429 34.678 5.169 2.741 -1.012 -0.241 H11 MU8 44 MU8 H12 H12 H 0 1 N N N 9.852 29.040 2.852 6.599 4.335 0.500 H12 MU8 45 MU8 H13 H13 H 0 1 N N N 10.481 29.478 4.476 6.422 3.672 -1.157 H13 MU8 46 MU8 H14 H14 H 0 1 N N N 11.019 31.536 3.483 7.004 1.640 -0.083 H14 MU8 47 MU8 H15 H15 H 0 1 N N N 4.107 33.783 8.615 -0.943 -0.923 -2.654 H15 MU8 48 MU8 H16 H16 H 0 1 N N N 5.331 36.586 8.752 -1.787 -2.934 -1.640 H16 MU8 49 MU8 H17 H17 H 0 1 N N N 4.820 35.510 10.097 -1.405 -2.360 0.018 H17 MU8 50 MU8 H18 H18 H 0 1 N N N 2.206 34.341 7.980 -3.395 -0.552 -2.345 H18 MU8 51 MU8 H19 H19 H 0 1 N N N 9.927 32.309 1.485 7.332 2.699 2.091 H19 MU8 52 MU8 H20 H20 H 0 1 N N N 10.344 30.751 1.232 5.696 2.629 2.380 H20 MU8 53 MU8 H22 H22 H 0 1 N N N 10.476 35.615 11.935 0.524 -4.606 3.163 H22 MU8 54 MU8 H23 H23 H 0 1 N N N 8.678 34.246 10.946 0.133 -2.805 1.530 H23 MU8 55 MU8 H24 H24 H 0 1 N N N 10.700 38.008 11.320 1.203 -6.843 2.389 H24 MU8 56 MU8 H25 H25 H 0 1 N N N 9.099 39.010 9.711 1.492 -7.279 -0.017 H25 MU8 57 # # 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 MU8 N33 C32 SING N N 1 MU8 C32 C31 SING N N 2 MU8 C32 C28 SING N N 3 MU8 C31 O30 SING N N 4 MU8 C28 C25 DOUB Y N 5 MU8 C28 C29 SING Y N 6 MU8 C25 C26 SING Y N 7 MU8 O30 C29 SING N N 8 MU8 C29 C24 DOUB Y N 9 MU8 C26 C23 DOUB Y N 10 MU8 C19 C17 DOUB Y N 11 MU8 C19 C16 SING Y N 12 MU8 C17 C18 SING Y N 13 MU8 C24 C23 SING Y N 14 MU8 C23 C22 SING N N 15 MU8 C16 C15 DOUB Y N 16 MU8 C18 CL SING N N 17 MU8 C18 C20 DOUB Y N 18 MU8 O27 C22 DOUB N N 19 MU8 O14 C12 DOUB N N 20 MU8 C22 N3 SING N N 21 MU8 C15 C20 SING Y N 22 MU8 C15 N13 SING N N 23 MU8 C12 N13 SING N N 24 MU8 C12 C4 SING N N 25 MU8 N3 C2 SING N N 26 MU8 N3 C4 SING N N 27 MU8 C2 C1 SING N N 28 MU8 C4 C5 SING N N 29 MU8 C5 C1 SING N N 30 MU8 C1 C6 SING N N 31 MU8 C11 C6 DOUB Y N 32 MU8 C11 C9 SING Y N 33 MU8 C6 C7 SING Y N 34 MU8 C9 C8 DOUB Y N 35 MU8 C7 C10 DOUB Y N 36 MU8 C8 C10 SING Y N 37 MU8 C1 H1 SING N N 38 MU8 C2 H2 SING N N 39 MU8 C2 H3 SING N N 40 MU8 C11 H4 SING N N 41 MU8 C16 H5 SING N N 42 MU8 C17 H6 SING N N 43 MU8 C19 H7 SING N N 44 MU8 C20 H8 SING N N 45 MU8 C24 H9 SING N N 46 MU8 C25 H10 SING N N 47 MU8 C26 H11 SING N N 48 MU8 C31 H12 SING N N 49 MU8 C31 H13 SING N N 50 MU8 C32 H14 SING N N 51 MU8 C4 H15 SING N N 52 MU8 C5 H16 SING N N 53 MU8 C5 H17 SING N N 54 MU8 N13 H18 SING N N 55 MU8 N33 H19 SING N N 56 MU8 N33 H20 SING N N 57 MU8 C10 H22 SING N N 58 MU8 C7 H23 SING N N 59 MU8 C8 H24 SING N N 60 MU8 C9 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 MU8 InChI InChI 1.03 "InChI=1S/C26H24ClN3O3/c27-19-7-4-8-20(13-19)29-25(31)23-11-18(16-5-2-1-3-6-16)14-30(23)26(32)17-9-10-21-22(28)15-33-24(21)12-17/h1-10,12-13,18,22-23H,11,14-15,28H2,(H,29,31)/t18-,22+,23-/m0/s1" MU8 InChIKey InChI 1.03 WXCDYJQWHUGJRV-NMNUPHIUSA-N MU8 SMILES_CANONICAL CACTVS 3.385 "N[C@@H]1COc2cc(ccc12)C(=O)N3C[C@H](C[C@H]3C(=O)Nc4cccc(Cl)c4)c5ccccc5" MU8 SMILES CACTVS 3.385 "N[CH]1COc2cc(ccc12)C(=O)N3C[CH](C[CH]3C(=O)Nc4cccc(Cl)c4)c5ccccc5" MU8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)[C@H]2C[C@H](N(C2)C(=O)c3ccc4c(c3)OC[C@H]4N)C(=O)Nc5cccc(c5)Cl" MU8 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2CC(N(C2)C(=O)c3ccc4c(c3)OCC4N)C(=O)Nc5cccc(c5)Cl" # _pdbx_chem_comp_identifier.comp_id MU8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S},4~{R})-1-[[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-6-yl]carbonyl]-~{N}-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-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 MU8 "Create component" 2019-10-23 EBI MU8 "Initial release" 2020-07-08 RCSB ##