data_RDV # _chem_comp.id RDV _chem_comp.name "3-cyclopentyl-1-(piperazin-1-yl)propan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H22 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-10 _chem_comp.pdbx_modified_date 2020-05-29 _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 210.316 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RDV _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 5RCC _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 RDV C4 C1 C 0 1 N N N 32.163 8.429 63.664 4.140 -0.827 -0.414 C4 RDV 1 RDV C5 C2 C 0 1 N N N 29.922 7.717 62.860 1.634 -0.827 -0.210 C5 RDV 2 RDV C6 C3 C 0 1 N N N 30.223 8.336 61.502 0.361 -0.038 -0.523 C6 RDV 3 RDV N1 N1 N 0 1 N N N 29.422 4.763 58.318 -4.453 1.002 0.234 N1 RDV 4 RDV C7 C4 C 0 1 N N N 29.098 8.076 60.526 -0.844 -0.854 -0.132 C7 RDV 5 RDV C8 C5 C 0 1 N N N 28.379 6.982 58.403 -3.273 -1.137 0.057 C8 RDV 6 RDV C9 C6 C 0 1 N N N 28.127 5.496 58.332 -4.174 -0.260 0.933 C9 RDV 7 RDV C10 C7 C 0 1 N N N 30.318 5.203 59.437 -3.222 1.773 0.015 C10 RDV 8 RDV C11 C8 C 0 1 N N N 30.660 6.658 59.270 -2.282 0.979 -0.899 C11 RDV 9 RDV O O1 O 0 1 N N N 28.001 8.538 60.734 -0.699 -1.958 0.349 O RDV 10 RDV C3 C9 C 0 1 N N N 30.672 8.328 64.000 2.858 0.002 -0.607 C3 RDV 11 RDV C2 C10 C 0 1 N N N 30.708 7.396 65.190 2.985 1.231 0.316 C2 RDV 12 RDV C1 C11 C 0 1 N N N 31.818 7.946 66.010 4.511 1.395 0.523 C1 RDV 13 RDV C C12 C 0 1 N N N 32.884 8.281 64.998 5.002 -0.072 0.618 C RDV 14 RDV N N2 N 0 1 N N N 29.345 7.267 59.477 -2.083 -0.357 -0.317 N RDV 15 RDV H1 H1 H 0 1 N N N 32.458 7.624 62.975 3.891 -1.819 -0.038 H1 RDV 16 RDV H2 H2 H 0 1 N N N 32.391 9.404 63.209 4.677 -0.909 -1.360 H2 RDV 17 RDV H3 H3 H 0 1 N N N 28.846 7.829 63.058 1.674 -1.045 0.857 H3 RDV 18 RDV H4 H4 H 0 1 N N N 30.177 6.648 62.814 1.630 -1.761 -0.772 H4 RDV 19 RDV H5 H5 H 0 1 N N N 31.151 7.899 61.105 0.365 0.896 0.039 H5 RDV 20 RDV H6 H6 H 0 1 N N N 30.351 9.422 61.622 0.322 0.180 -1.590 H6 RDV 21 RDV H7 H7 H 0 1 N N N 29.242 3.784 58.413 -4.934 0.834 -0.637 H7 RDV 22 RDV H9 H9 H 0 1 N N N 28.786 7.331 57.442 -2.970 -2.023 0.615 H9 RDV 23 RDV H10 H10 H 0 1 N N N 27.434 7.504 58.612 -3.811 -1.437 -0.842 H10 RDV 24 RDV H11 H11 H 0 1 N N N 27.567 5.264 57.414 -3.670 -0.050 1.876 H11 RDV 25 RDV H12 H12 H 0 1 N N N 27.540 5.183 59.208 -5.110 -0.782 1.128 H12 RDV 26 RDV H13 H13 H 0 1 N N N 29.802 5.056 60.398 -3.468 2.725 -0.456 H13 RDV 27 RDV H14 H14 H 0 1 N N N 31.242 4.606 59.422 -2.732 1.955 0.971 H14 RDV 28 RDV H15 H15 H 0 1 N N N 31.386 6.994 60.025 -2.727 0.885 -1.890 H15 RDV 29 RDV H16 H16 H 0 1 N N N 31.052 6.870 58.264 -1.323 1.492 -0.973 H16 RDV 30 RDV H17 H17 H 0 1 N N N 30.261 9.311 64.274 2.772 0.321 -1.645 H17 RDV 31 RDV H18 H18 H 0 1 N N N 29.757 7.423 65.742 2.569 2.115 -0.167 H18 RDV 32 RDV H19 H19 H 0 1 N N N 30.921 6.363 64.877 2.488 1.047 1.268 H19 RDV 33 RDV H20 H20 H 0 1 N N N 32.182 7.197 66.729 4.965 1.899 -0.330 H20 RDV 34 RDV H21 H21 H 0 1 N N N 31.495 8.847 66.552 4.720 1.936 1.446 H21 RDV 35 RDV H22 H22 H 0 1 N N N 33.627 7.472 64.943 4.831 -0.467 1.620 H22 RDV 36 RDV H23 H23 H 0 1 N N N 33.386 9.222 65.268 6.058 -0.138 0.356 H23 RDV 37 # # 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 RDV N1 C9 SING N N 1 RDV N1 C10 SING N N 2 RDV C9 C8 SING N N 3 RDV C8 N SING N N 4 RDV C11 C10 SING N N 5 RDV C11 N SING N N 6 RDV N C7 SING N N 7 RDV C7 O DOUB N N 8 RDV C7 C6 SING N N 9 RDV C6 C5 SING N N 10 RDV C5 C3 SING N N 11 RDV C4 C3 SING N N 12 RDV C4 C SING N N 13 RDV C3 C2 SING N N 14 RDV C C1 SING N N 15 RDV C2 C1 SING N N 16 RDV C4 H1 SING N N 17 RDV C4 H2 SING N N 18 RDV C5 H3 SING N N 19 RDV C5 H4 SING N N 20 RDV C6 H5 SING N N 21 RDV C6 H6 SING N N 22 RDV N1 H7 SING N N 23 RDV C8 H9 SING N N 24 RDV C8 H10 SING N N 25 RDV C9 H11 SING N N 26 RDV C9 H12 SING N N 27 RDV C10 H13 SING N N 28 RDV C10 H14 SING N N 29 RDV C11 H15 SING N N 30 RDV C11 H16 SING N N 31 RDV C3 H17 SING N N 32 RDV C2 H18 SING N N 33 RDV C2 H19 SING N N 34 RDV C1 H20 SING N N 35 RDV C1 H21 SING N N 36 RDV C H22 SING N N 37 RDV C H23 SING N N 38 # # 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 RDV SMILES ACDLabs 12.01 "C2C(CCC(=O)N1CCNCC1)CCC2" RDV InChI InChI 1.03 "InChI=1S/C12H22N2O/c15-12(14-9-7-13-8-10-14)6-5-11-3-1-2-4-11/h11,13H,1-10H2" RDV InChIKey InChI 1.03 PUCYMVZANVWWKV-UHFFFAOYSA-N RDV SMILES_CANONICAL CACTVS 3.385 "O=C(CCC1CCCC1)N2CCNCC2" RDV SMILES CACTVS 3.385 "O=C(CCC1CCCC1)N2CCNCC2" RDV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCC(C1)CCC(=O)N2CCNCC2" RDV SMILES "OpenEye OEToolkits" 2.0.6 "C1CCC(C1)CCC(=O)N2CCNCC2" # # 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 RDV "SYSTEMATIC NAME" ACDLabs 12.01 "3-cyclopentyl-1-(piperazin-1-yl)propan-1-one" RDV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 3-cyclopentyl-1-piperazin-1-yl-propan-1-one # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RDV "Create component" 2020-02-10 RCSB RDV "Modify model coordinates code" 2020-03-19 RCSB RDV "Initial release" 2020-06-03 RCSB ##