data_LXW # _chem_comp.id LXW _chem_comp.name "(2~{S})-1-[(2~{R})-2-azanyl-3,3-diphenyl-propanoyl]-~{N}-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H28 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-27 _chem_comp.pdbx_modified_date 2020-05-08 _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 428.526 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LXW _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 6SY3 _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 LXW C4 C1 C 0 1 N N N 0.787 -14.898 14.160 -4.605 -1.276 -0.265 C4 LXW 1 LXW C5 C2 C 0 1 Y N N 1.185 -15.112 15.598 -6.006 -0.814 0.045 C5 LXW 2 LXW C6 C3 C 0 1 Y N N 1.616 -14.064 16.390 -6.507 -0.884 1.336 C6 LXW 3 LXW N1 N1 N 0 1 N N N -0.397 -10.291 14.506 -0.035 0.378 -0.486 N1 LXW 4 LXW C7 C4 C 0 1 Y N N 1.945 -14.306 17.708 -7.796 -0.451 1.582 C7 LXW 5 LXW C8 C5 C 0 1 Y N N 1.453 -16.514 17.503 -8.100 0.111 -0.631 C8 LXW 6 LXW N2 N2 N 0 1 N N N -0.084 -13.745 14.005 -3.675 -0.155 -0.105 N2 LXW 7 LXW C9 C6 C 0 1 Y N N 1.110 -16.362 16.177 -6.822 -0.303 -0.953 C9 LXW 8 LXW C10 C7 C 0 1 N N N -0.445 -10.810 12.211 -1.763 1.946 -1.155 C10 LXW 9 LXW C11 C8 C 0 1 N N N -0.814 -9.365 12.405 -0.376 2.469 -1.607 C11 LXW 10 LXW C12 C9 C 0 1 N N N -0.226 -9.033 13.763 0.457 1.163 -1.633 C12 LXW 11 LXW N3 N3 N 0 1 Y N N 1.867 -15.512 18.273 -8.546 0.024 0.607 N3 LXW 12 LXW C13 C10 C 0 1 N N N -1.402 -8.745 17.367 3.080 -0.520 0.678 C13 LXW 13 LXW C14 C11 C 0 1 Y N N -2.360 -8.269 16.283 3.122 0.987 0.699 C14 LXW 14 LXW C15 C12 C 0 1 Y N N -2.375 -6.948 15.858 3.005 1.664 1.898 C15 LXW 15 LXW N N4 N 0 1 N N N 0.806 -9.696 17.804 2.080 -2.449 -0.451 N LXW 16 LXW C C13 C 0 1 N N R -0.090 -9.275 16.734 2.021 -0.987 -0.323 C LXW 17 LXW O O1 O 0 1 N N N 1.613 -12.275 13.812 -1.944 -1.424 -0.667 O LXW 18 LXW C1 C14 C 0 1 N N N -0.389 -10.477 15.837 0.655 -0.579 0.165 C1 LXW 19 LXW C16 C15 C 0 1 Y N N -3.144 -6.565 14.770 3.043 3.046 1.918 C16 LXW 20 LXW C17 C16 C 0 1 Y N N -3.905 -7.495 14.095 3.197 3.750 0.738 C17 LXW 21 LXW C18 C17 C 0 1 Y N N -3.918 -8.803 14.522 3.314 3.072 -0.461 C18 LXW 22 LXW C19 C18 C 0 1 Y N N -3.159 -9.187 15.614 3.283 1.690 -0.480 C19 LXW 23 LXW C2 C19 C 0 1 N N S -0.618 -11.425 13.605 -1.401 0.817 -0.166 C2 LXW 24 LXW C20 C20 C 0 1 Y N N -1.140 -7.711 18.453 4.429 -1.054 0.268 C20 LXW 25 LXW C21 C21 C 0 1 Y N N -1.762 -7.819 19.689 5.227 -1.700 1.193 C21 LXW 26 LXW C22 C22 C 0 1 Y N N -1.495 -6.908 20.697 6.463 -2.190 0.817 C22 LXW 27 LXW C23 C23 C 0 1 Y N N -0.608 -5.879 20.483 6.903 -2.033 -0.484 C23 LXW 28 LXW C24 C24 C 0 1 Y N N 0.014 -5.756 19.264 6.105 -1.386 -1.409 C24 LXW 29 LXW C25 C25 C 0 1 Y N N -0.247 -6.666 18.253 4.865 -0.902 -1.035 C25 LXW 30 LXW C3 C26 C 0 1 N N N 0.407 -12.524 13.825 -2.358 -0.335 -0.331 C3 LXW 31 LXW O1 O2 O 0 1 N N N -0.655 -11.561 16.337 0.176 -1.112 1.143 O1 LXW 32 LXW H1 H1 H 0 1 N N N 0.259 -15.793 13.800 -4.328 -2.079 0.418 H1 LXW 33 LXW H2 H2 H 0 1 N N N 1.695 -14.741 13.559 -4.562 -1.640 -1.291 H2 LXW 34 LXW H3 H3 H 0 1 N N N 1.694 -13.067 15.982 -5.898 -1.273 2.138 H3 LXW 35 LXW H4 H4 H 0 1 N N N 2.283 -13.477 18.313 -8.194 -0.503 2.585 H4 LXW 36 LXW H5 H5 H 0 1 N N N 1.382 -17.499 17.940 -8.744 0.506 -1.403 H5 LXW 37 LXW H6 H6 H 0 1 N N N -1.075 -13.874 14.035 -4.006 0.716 0.164 H6 LXW 38 LXW H7 H7 H 0 1 N N N 0.786 -17.213 15.597 -6.462 -0.228 -1.969 H7 LXW 39 LXW H8 H8 H 0 1 N N N -1.117 -11.291 11.485 -2.327 2.732 -0.652 H8 LXW 40 LXW H9 H9 H 0 1 N N N 0.596 -10.905 11.867 -2.322 1.551 -2.003 H9 LXW 41 LXW H10 H10 H 0 1 N N N -0.370 -8.736 11.619 -0.431 2.915 -2.600 H10 LXW 42 LXW H11 H11 H 0 1 N N N -1.906 -9.234 12.406 0.030 3.176 -0.884 H11 LXW 43 LXW H12 H12 H 0 1 N N N 0.837 -8.763 13.680 1.517 1.386 -1.513 H12 LXW 44 LXW H13 H13 H 0 1 N N N -0.777 -8.211 14.243 0.286 0.622 -2.564 H13 LXW 45 LXW H14 H14 H 0 1 N N N -1.881 -9.605 17.857 2.830 -0.891 1.672 H14 LXW 46 LXW H15 H15 H 0 1 N N N -1.782 -6.211 16.380 2.884 1.114 2.820 H15 LXW 47 LXW H16 H16 H 0 1 N N N 1.008 -8.916 18.397 2.964 -2.743 -0.837 H16 LXW 48 LXW H17 H17 H 0 1 N N N 0.368 -10.418 18.340 1.906 -2.897 0.437 H17 LXW 49 LXW H19 H19 H 0 1 N N N 0.372 -8.476 16.136 2.212 -0.529 -1.294 H19 LXW 50 LXW H20 H20 H 0 1 N N N -3.147 -5.534 14.450 2.951 3.576 2.855 H20 LXW 51 LXW H21 H21 H 0 1 N N N -4.488 -7.199 13.236 3.222 4.830 0.753 H21 LXW 52 LXW H22 H22 H 0 1 N N N -4.522 -9.532 14.003 3.435 3.622 -1.383 H22 LXW 53 LXW H23 H23 H 0 1 N N N -3.189 -10.213 15.950 3.374 1.161 -1.417 H23 LXW 54 LXW H24 H24 H 0 1 N N N -1.636 -11.826 13.717 -1.445 1.192 0.856 H24 LXW 55 LXW H25 H25 H 0 1 N N N -2.462 -8.622 19.866 4.884 -1.823 2.210 H25 LXW 56 LXW H26 H26 H 0 1 N N N -1.985 -7.006 21.654 7.087 -2.695 1.540 H26 LXW 57 LXW H27 H27 H 0 1 N N N -0.401 -5.170 21.271 7.869 -2.415 -0.778 H27 LXW 58 LXW H28 H28 H 0 1 N N N 0.709 -4.947 19.094 6.448 -1.263 -2.426 H28 LXW 59 LXW H29 H29 H 0 1 N N N 0.249 -6.562 17.299 4.240 -0.400 -1.759 H29 LXW 60 # # 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 LXW C10 C11 SING N N 1 LXW C10 C2 SING N N 2 LXW C11 C12 SING N N 3 LXW C2 C3 SING N N 4 LXW C2 N1 SING N N 5 LXW C12 N1 SING N N 6 LXW O C3 DOUB N N 7 LXW C3 N2 SING N N 8 LXW N2 C4 SING N N 9 LXW C17 C18 DOUB Y N 10 LXW C17 C16 SING Y N 11 LXW C4 C5 SING N N 12 LXW N1 C1 SING N N 13 LXW C18 C19 SING Y N 14 LXW C16 C15 DOUB Y N 15 LXW C5 C9 DOUB Y N 16 LXW C5 C6 SING Y N 17 LXW C19 C14 DOUB Y N 18 LXW C1 O1 DOUB N N 19 LXW C1 C SING N N 20 LXW C15 C14 SING Y N 21 LXW C9 C8 SING Y N 22 LXW C14 C13 SING N N 23 LXW C6 C7 DOUB Y N 24 LXW C C13 SING N N 25 LXW C N SING N N 26 LXW C13 C20 SING N N 27 LXW C8 N3 DOUB Y N 28 LXW C7 N3 SING Y N 29 LXW C25 C20 DOUB Y N 30 LXW C25 C24 SING Y N 31 LXW C20 C21 SING Y N 32 LXW C24 C23 DOUB Y N 33 LXW C21 C22 DOUB Y N 34 LXW C23 C22 SING Y N 35 LXW C4 H1 SING N N 36 LXW C4 H2 SING N N 37 LXW C6 H3 SING N N 38 LXW C7 H4 SING N N 39 LXW C8 H5 SING N N 40 LXW N2 H6 SING N N 41 LXW C9 H7 SING N N 42 LXW C10 H8 SING N N 43 LXW C10 H9 SING N N 44 LXW C11 H10 SING N N 45 LXW C11 H11 SING N N 46 LXW C12 H12 SING N N 47 LXW C12 H13 SING N N 48 LXW C13 H14 SING N N 49 LXW C15 H15 SING N N 50 LXW N H16 SING N N 51 LXW N H17 SING N N 52 LXW C H19 SING N N 53 LXW C16 H20 SING N N 54 LXW C17 H21 SING N N 55 LXW C18 H22 SING N N 56 LXW C19 H23 SING N N 57 LXW C2 H24 SING N N 58 LXW C21 H25 SING N N 59 LXW C22 H26 SING N N 60 LXW C23 H27 SING N N 61 LXW C24 H28 SING N N 62 LXW C25 H29 SING N N 63 # # 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 LXW InChI InChI 1.03 "InChI=1S/C26H28N4O2/c27-24(23(20-8-3-1-4-9-20)21-10-5-2-6-11-21)26(32)30-17-7-12-22(30)25(31)29-18-19-13-15-28-16-14-19/h1-6,8-11,13-16,22-24H,7,12,17-18,27H2,(H,29,31)/t22-,24+/m0/s1" LXW InChIKey InChI 1.03 DPXLHPWLQSWEQB-LADGPHEKSA-N LXW SMILES_CANONICAL CACTVS 3.385 "N[C@H](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C(=O)NCc4ccncc4" LXW SMILES CACTVS 3.385 "N[CH](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[CH]3C(=O)NCc4ccncc4" LXW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(c2ccccc2)[C@H](C(=O)N3CCC[C@H]3C(=O)NCc4ccncc4)N" LXW SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(c2ccccc2)C(C(=O)N3CCCC3C(=O)NCc4ccncc4)N" # _pdbx_chem_comp_identifier.comp_id LXW _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})-1-[(2~{R})-2-azanyl-3,3-diphenyl-propanoyl]-~{N}-(pyridin-4-ylmethyl)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 LXW "Create component" 2019-09-27 EBI LXW "Initial release" 2020-05-13 RCSB ##