data_5TE # _chem_comp.id 5TE _chem_comp.name "3-cyclopentyl-~{N}-(3-piperidin-1-ylphenyl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H28 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-28 _chem_comp.pdbx_modified_date 2016-01-29 _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 300.438 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5TE _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 5F0C _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 5TE C1 C1 C 0 1 N N N 32.501 19.638 -0.193 5.297 -0.470 -0.723 C1 5TE 1 5TE C2 C2 C 0 1 N N N 31.493 17.624 1.032 4.464 1.259 0.757 C2 5TE 2 5TE C3 C3 C 0 1 N N N 31.732 18.431 2.333 5.625 2.185 0.389 C3 5TE 3 5TE N1 N1 N 0 1 N N N 28.885 15.309 -2.772 -0.515 0.097 0.809 N1 5TE 4 5TE C4 C4 C 0 1 N N N 32.868 19.424 2.307 6.848 1.340 0.022 C4 5TE 5 5TE C5 C5 C 0 1 Y N N 31.016 17.983 -1.386 3.013 -0.382 -0.128 C5 5TE 6 5TE C6 C6 C 0 1 Y N N 30.190 16.827 -1.422 1.820 0.240 0.213 C6 5TE 7 5TE C7 C7 C 0 1 Y N N 29.686 16.356 -2.647 0.690 -0.526 0.464 C7 5TE 8 5TE C8 C8 C 0 1 Y N N 30.018 16.960 -3.867 0.757 -1.911 0.373 C8 5TE 9 5TE C9 C9 C 0 1 Y N N 30.885 18.074 -3.856 1.946 -2.526 0.033 C9 5TE 10 5TE C10 C10 C 0 1 Y N N 31.388 18.553 -2.604 3.072 -1.766 -0.223 C10 5TE 11 5TE C11 C11 C 0 1 N N N 28.404 14.475 -1.844 -1.685 -0.423 0.390 C11 5TE 12 5TE C12 C12 C 0 1 N N N 27.540 13.379 -2.399 -2.976 0.302 0.672 C12 5TE 13 5TE C13 C13 C 0 1 N N N 28.470 12.394 -3.113 -4.146 -0.495 0.094 C13 5TE 14 5TE C14 C14 C 0 1 N N N 27.646 11.162 -3.627 -5.456 0.241 0.380 C14 5TE 15 5TE C15 C15 C 0 1 N N N 27.350 10.240 -2.489 -6.662 -0.602 -0.082 C15 5TE 16 5TE C16 C16 C 0 1 N N N 27.424 8.807 -3.078 -7.691 0.383 -0.663 C16 5TE 17 5TE C17 C17 C 0 1 N N N 27.820 8.896 -4.534 -7.075 1.791 -0.534 C17 5TE 18 5TE C18 C18 C 0 1 N N N 28.395 10.312 -4.652 -5.549 1.533 -0.469 C18 5TE 19 5TE O O1 O 0 1 N N N 28.639 14.503 -0.638 -1.700 -1.475 -0.214 O 5TE 20 5TE N N2 N 0 1 N N N 31.606 18.478 -0.175 4.153 0.385 -0.382 N 5TE 21 5TE C C19 C 0 1 N N N 32.707 20.409 1.115 6.484 0.405 -1.135 C 5TE 22 5TE H1 H1 H 0 1 N N N 33.489 19.284 -0.523 5.572 -1.071 0.143 H1 5TE 23 5TE H2 H2 H 0 1 N N N 32.101 20.348 -0.932 5.026 -1.127 -1.549 H2 5TE 24 5TE H3 H3 H 0 1 N N N 30.484 17.186 1.065 4.743 0.650 1.616 H3 5TE 25 5TE H4 H4 H 0 1 N N N 32.240 16.819 0.970 3.587 1.857 1.005 H4 5TE 26 5TE H5 H5 H 0 1 N N N 30.808 18.985 2.558 5.342 2.804 -0.462 H5 5TE 27 5TE H6 H6 H 0 1 N N N 31.934 17.712 3.141 5.865 2.823 1.240 H6 5TE 28 5TE H7 H7 H 0 1 N N N 28.594 15.111 -3.708 -0.507 0.902 1.349 H7 5TE 29 5TE H8 H8 H 0 1 N N N 33.819 18.882 2.202 7.665 1.994 -0.283 H8 5TE 30 5TE H9 H9 H 0 1 N N N 32.872 19.993 3.248 7.156 0.750 0.885 H9 5TE 31 5TE H10 H10 H 0 1 N N N 29.949 16.309 -0.506 1.771 1.316 0.283 H10 5TE 32 5TE H11 H11 H 0 1 N N N 29.619 16.581 -4.796 -0.121 -2.507 0.573 H11 5TE 33 5TE H12 H12 H 0 1 N N N 31.165 18.558 -4.780 1.995 -3.602 -0.037 H12 5TE 34 5TE H13 H13 H 0 1 N N N 32.079 19.383 -2.602 4.000 -2.250 -0.489 H13 5TE 35 5TE H14 H14 H 0 1 N N N 26.812 13.796 -3.111 -3.105 0.408 1.749 H14 5TE 36 5TE H15 H15 H 0 1 N N N 27.005 12.870 -1.584 -2.946 1.289 0.211 H15 5TE 37 5TE H16 H16 H 0 1 N N N 29.244 12.049 -2.412 -4.017 -0.601 -0.983 H16 5TE 38 5TE H17 H17 H 0 1 N N N 28.947 12.896 -3.967 -4.176 -1.483 0.555 H17 5TE 39 5TE H18 H18 H 0 1 N N N 26.706 11.523 -4.069 -5.538 0.473 1.442 H18 5TE 40 5TE H19 H19 H 0 1 N N N 28.096 10.365 -1.690 -6.350 -1.311 -0.849 H19 5TE 41 5TE H20 H20 H 0 1 N N N 26.345 10.438 -2.087 -7.092 -1.135 0.766 H20 5TE 42 5TE H21 H21 H 0 1 N N N 26.441 8.321 -2.992 -7.878 0.153 -1.712 H21 5TE 43 5TE H22 H22 H 0 1 N N N 28.173 8.219 -2.527 -8.621 0.329 -0.098 H22 5TE 44 5TE H23 H23 H 0 1 N N N 26.946 8.769 -5.189 -7.322 2.398 -1.405 H23 5TE 45 5TE H24 H24 H 0 1 N N N 28.579 8.140 -4.784 -7.420 2.277 0.379 H24 5TE 46 5TE H25 H25 H 0 1 N N N 29.472 10.306 -4.429 -5.038 2.359 0.027 H25 5TE 47 5TE H26 H26 H 0 1 N N N 28.233 10.706 -5.666 -5.142 1.370 -1.467 H26 5TE 48 5TE H27 H27 H 0 1 N N N 33.613 21.028 1.032 7.338 -0.230 -1.373 H27 5TE 49 5TE H28 H28 H 0 1 N N N 31.836 21.056 1.295 6.214 0.996 -2.010 H28 5TE 50 # 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 5TE C18 C17 SING N N 1 5TE C18 C14 SING N N 2 5TE C17 C16 SING N N 3 5TE C8 C9 DOUB Y N 4 5TE C8 C7 SING Y N 5 5TE C9 C10 SING Y N 6 5TE C14 C13 SING N N 7 5TE C14 C15 SING N N 8 5TE C13 C12 SING N N 9 5TE C16 C15 SING N N 10 5TE N1 C7 SING N N 11 5TE N1 C11 SING N N 12 5TE C7 C6 DOUB Y N 13 5TE C10 C5 DOUB Y N 14 5TE C12 C11 SING N N 15 5TE C11 O DOUB N N 16 5TE C6 C5 SING Y N 17 5TE C5 N SING N N 18 5TE C1 N SING N N 19 5TE C1 C SING N N 20 5TE N C2 SING N N 21 5TE C2 C3 SING N N 22 5TE C C4 SING N N 23 5TE C4 C3 SING N N 24 5TE C1 H1 SING N N 25 5TE C1 H2 SING N N 26 5TE C2 H3 SING N N 27 5TE C2 H4 SING N N 28 5TE C3 H5 SING N N 29 5TE C3 H6 SING N N 30 5TE N1 H7 SING N N 31 5TE C4 H8 SING N N 32 5TE C4 H9 SING N N 33 5TE C6 H10 SING N N 34 5TE C8 H11 SING N N 35 5TE C9 H12 SING N N 36 5TE C10 H13 SING N N 37 5TE C12 H14 SING N N 38 5TE C12 H15 SING N N 39 5TE C13 H16 SING N N 40 5TE C13 H17 SING N N 41 5TE C14 H18 SING N N 42 5TE C15 H19 SING N N 43 5TE C15 H20 SING N N 44 5TE C16 H21 SING N N 45 5TE C16 H22 SING N N 46 5TE C17 H23 SING N N 47 5TE C17 H24 SING N N 48 5TE C18 H25 SING N N 49 5TE C18 H26 SING N N 50 5TE C H27 SING N N 51 5TE C H28 SING N N 52 # 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 5TE InChI InChI 1.03 "InChI=1S/C19H28N2O/c22-19(12-11-16-7-2-3-8-16)20-17-9-6-10-18(15-17)21-13-4-1-5-14-21/h6,9-10,15-16H,1-5,7-8,11-14H2,(H,20,22)" 5TE InChIKey InChI 1.03 ICGIQDRKVXQXTR-UHFFFAOYSA-N 5TE SMILES_CANONICAL CACTVS 3.385 "O=C(CCC1CCCC1)Nc2cccc(c2)N3CCCCC3" 5TE SMILES CACTVS 3.385 "O=C(CCC1CCCC1)Nc2cccc(c2)N3CCCCC3" 5TE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)N2CCCCC2)NC(=O)CCC3CCCC3" 5TE SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)N2CCCCC2)NC(=O)CCC3CCCC3" # 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 5TE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-cyclopentyl-~{N}-(3-piperidin-1-ylphenyl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5TE "Create component" 2015-11-28 EBI 5TE "Initial release" 2016-02-03 RCSB #