data_H5D # _chem_comp.id H5D _chem_comp.name "2-{3-[(2S)-1-acetylpyrrolidin-2-yl]phenyl}-N-(3-chlorophenyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-11 _chem_comp.pdbx_modified_date 2019-03-22 _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 356.846 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H5D _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 5QHH _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.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 H5D N1 N1 N 0 1 N N N 40.998 -42.299 74.480 2.815 1.192 0.648 N1 H5D 1 H5D C4 C1 C 0 1 N N N 34.157 -42.275 75.392 -3.392 -2.362 -0.375 C4 H5D 2 H5D C5 C2 C 0 1 N N S 35.173 -42.952 76.331 -3.647 -1.086 0.454 C5 H5D 3 H5D C6 C3 C 0 1 Y N N 36.064 -43.872 75.553 -2.808 0.047 -0.079 C6 H5D 4 H5D C7 C4 C 0 1 Y N N 35.525 -44.986 74.935 -3.217 0.742 -1.201 C7 H5D 5 H5D C8 C5 C 0 1 Y N N 36.315 -45.836 74.179 -2.448 1.781 -1.690 C8 H5D 6 H5D C10 C6 C 0 1 Y N N 38.241 -44.570 74.697 -0.859 1.431 0.067 C10 H5D 7 H5D C13 C7 C 0 1 Y N N 41.511 -41.124 73.991 3.890 0.536 0.037 C13 H5D 8 H5D C15 C8 C 0 1 Y N N 42.637 -39.011 74.524 4.937 -0.344 -1.933 C15 H5D 9 H5D C17 C9 C 0 1 Y N N 41.858 -39.440 72.336 6.035 -0.525 0.190 C17 H5D 10 H5D CL CL1 CL 0 0 N N N 41.648 -38.901 70.635 7.393 -1.044 1.139 CL H5D 11 H5D C16 C10 C 0 1 Y N N 42.468 -38.596 73.210 6.014 -0.760 -1.174 C16 H5D 12 H5D C14 C11 C 0 1 Y N N 42.158 -40.264 74.904 3.875 0.304 -1.332 C14 H5D 13 H5D C18 C12 C 0 1 Y N N 41.377 -40.667 72.678 4.976 0.122 0.797 C18 H5D 14 H5D C12 C13 C 0 1 N N N 40.009 -43.033 73.927 1.564 1.017 0.179 C12 H5D 15 H5D O1 O1 O 0 1 N N N 39.374 -42.754 72.905 1.357 0.222 -0.714 O1 H5D 16 H5D C11 C14 C 0 1 N N N 39.724 -44.339 74.575 0.423 1.810 0.762 C11 H5D 17 H5D C9 C15 C 0 1 Y N N 37.683 -45.637 74.041 -1.269 2.126 -1.056 C9 H5D 18 H5D C19 C16 C 0 1 Y N N 37.452 -43.691 75.425 -1.632 0.395 0.559 C19 H5D 19 H5D C3 C17 C 0 1 N N N 34.834 -40.993 74.986 -4.802 -3.002 -0.470 C3 H5D 20 H5D C2 C18 C 0 1 N N N 35.474 -40.539 76.282 -5.707 -1.749 -0.567 C2 H5D 21 H5D N N2 N 0 1 N N N 35.832 -41.789 76.982 -5.074 -0.757 0.321 N H5D 22 H5D C1 C19 C 0 1 N N N 36.585 -41.935 78.093 -5.699 0.279 0.913 C1 H5D 23 H5D O O2 O 0 1 N N N 36.894 -43.054 78.528 -5.076 1.036 1.628 O H5D 24 H5D C C20 C 0 1 N N N 36.938 -40.663 78.850 -7.173 0.498 0.688 C H5D 25 H5D H1 H1 H 0 1 N N N 41.396 -42.646 75.329 2.970 1.768 1.413 H1 H5D 26 H5D H2 H2 H 0 1 N N N 33.214 -42.069 75.920 -3.015 -2.109 -1.367 H2 H5D 27 H5D H3 H3 H 0 1 N N N 33.956 -42.906 74.514 -2.698 -3.026 0.141 H3 H5D 28 H5D H4 H4 H 0 1 N N N 34.624 -43.532 77.087 -3.405 -1.269 1.500 H4 H5D 29 H5D H5 H5 H 0 1 N N N 34.471 -45.196 75.044 -4.139 0.473 -1.697 H5 H5D 30 H5D H6 H6 H 0 1 N N N 35.854 -46.677 73.683 -2.767 2.324 -2.567 H6 H5D 31 H5D H7 H7 H 0 1 N N N 43.132 -38.373 75.241 4.925 -0.525 -2.998 H7 H5D 32 H5D H8 H8 H 0 1 N N N 42.813 -37.624 72.889 6.843 -1.266 -1.647 H8 H5D 33 H5D H9 H9 H 0 1 N N N 42.286 -40.586 75.927 3.033 0.628 -1.926 H9 H5D 34 H5D H10 H10 H 0 1 N N N 40.893 -41.285 71.936 4.992 0.306 1.861 H10 H5D 35 H5D H11 H11 H 0 1 N N N 40.165 -45.145 73.969 0.611 2.875 0.622 H11 H5D 36 H5D H12 H12 H 0 1 N N N 40.173 -44.348 75.579 0.337 1.594 1.827 H12 H5D 37 H5D H13 H13 H 0 1 N N N 38.286 -46.300 73.438 -0.668 2.938 -1.437 H13 H5D 38 H5D H14 H14 H 0 1 N N N 37.917 -42.844 75.907 -1.312 -0.148 1.436 H14 H5D 39 H5D H15 H15 H 0 1 N N N 35.592 -41.172 74.209 -4.892 -3.619 -1.365 H15 H5D 40 H5D H16 H16 H 0 1 N N N 34.104 -40.255 74.623 -5.030 -3.580 0.425 H16 H5D 41 H5D H17 H17 H 0 1 N N N 36.372 -39.936 76.081 -5.733 -1.378 -1.592 H17 H5D 42 H5D H18 H18 H 0 1 N N N 34.763 -39.950 76.880 -6.714 -1.980 -0.221 H18 H5D 43 H5D H19 H19 H 0 1 N N N 37.473 -40.923 79.775 -7.741 -0.042 1.446 H19 H5D 44 H5D H20 H20 H 0 1 N N N 37.580 -40.028 78.221 -7.397 1.563 0.756 H20 H5D 45 H5D H21 H21 H 0 1 N N N 36.016 -40.118 79.101 -7.448 0.132 -0.301 H21 H5D 46 # # 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 H5D CL C17 SING N N 1 H5D C17 C18 DOUB Y N 2 H5D C17 C16 SING Y N 3 H5D C18 C13 SING Y N 4 H5D O1 C12 DOUB N N 5 H5D C16 C15 DOUB Y N 6 H5D C12 N1 SING N N 7 H5D C12 C11 SING N N 8 H5D C13 N1 SING N N 9 H5D C13 C14 DOUB Y N 10 H5D C9 C8 DOUB Y N 11 H5D C9 C10 SING Y N 12 H5D C8 C7 SING Y N 13 H5D C15 C14 SING Y N 14 H5D C11 C10 SING N N 15 H5D C10 C19 DOUB Y N 16 H5D C7 C6 DOUB Y N 17 H5D C3 C4 SING N N 18 H5D C3 C2 SING N N 19 H5D C4 C5 SING N N 20 H5D C19 C6 SING Y N 21 H5D C6 C5 SING N N 22 H5D C2 N SING N N 23 H5D C5 N SING N N 24 H5D N C1 SING N N 25 H5D C1 O DOUB N N 26 H5D C1 C SING N N 27 H5D N1 H1 SING N N 28 H5D C4 H2 SING N N 29 H5D C4 H3 SING N N 30 H5D C5 H4 SING N N 31 H5D C7 H5 SING N N 32 H5D C8 H6 SING N N 33 H5D C15 H7 SING N N 34 H5D C16 H8 SING N N 35 H5D C14 H9 SING N N 36 H5D C18 H10 SING N N 37 H5D C11 H11 SING N N 38 H5D C11 H12 SING N N 39 H5D C9 H13 SING N N 40 H5D C19 H14 SING N N 41 H5D C3 H15 SING N N 42 H5D C3 H16 SING N N 43 H5D C2 H17 SING N N 44 H5D C2 H18 SING N N 45 H5D C H19 SING N N 46 H5D C H20 SING N N 47 H5D C H21 SING N N 48 # # 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 H5D SMILES ACDLabs 12.01 "N(c1cccc(c1)Cl)C(Cc3cc(C2CCCN2C(=O)C)ccc3)=O" H5D InChI InChI 1.03 "InChI=1S/C20H21ClN2O2/c1-14(24)23-10-4-9-19(23)16-6-2-5-15(11-16)12-20(25)22-18-8-3-7-17(21)13-18/h2-3,5-8,11,13,19H,4,9-10,12H2,1H3,(H,22,25)/t19-/m0/s1" H5D InChIKey InChI 1.03 VRSVKGOGNLDSRR-IBGZPJMESA-N H5D SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCC[C@H]1c2cccc(CC(=O)Nc3cccc(Cl)c3)c2" H5D SMILES CACTVS 3.385 "CC(=O)N1CCC[CH]1c2cccc(CC(=O)Nc3cccc(Cl)c3)c2" H5D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCC[C@H]1c2cccc(c2)CC(=O)Nc3cccc(c3)Cl" H5D SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCCC1c2cccc(c2)CC(=O)Nc3cccc(c3)Cl" # # 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 H5D "SYSTEMATIC NAME" ACDLabs 12.01 "2-{3-[(2S)-1-acetylpyrrolidin-2-yl]phenyl}-N-(3-chlorophenyl)acetamide" H5D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(3-chlorophenyl)-2-[3-[(2~{S})-1-ethanoylpyrrolidin-2-yl]phenyl]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 H5D "Create component" 2018-06-11 RCSB H5D "Initial release" 2019-03-27 RCSB ##