data_841 # _chem_comp.id 841 _chem_comp.name "~{N}-[(1-pyridin-2-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H24 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-26 _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 288.388 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 841 _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 5EZH _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 841 O O1 O 0 1 N N N 21.818 31.544 -1.503 -2.447 0.533 1.860 O 841 1 841 C11 C1 C 0 1 N N N 20.730 31.817 -0.943 -2.760 0.098 0.768 C11 841 2 841 N3 N1 N 0 1 N N N 19.620 31.776 -1.647 -3.920 0.478 0.198 N3 841 3 841 C15 C2 C 0 1 N N N 19.672 31.363 -3.096 -4.423 0.026 -1.112 C15 841 4 841 C14 C3 C 0 1 N N N 18.291 31.901 -3.460 -5.960 0.205 -1.030 C14 841 5 841 C13 C4 C 0 1 N N N 17.388 31.841 -2.246 -6.078 1.514 -0.206 C13 841 6 841 C12 C5 C 0 1 N N N 18.323 32.183 -1.114 -4.898 1.407 0.783 C12 841 7 841 N2 N2 N 0 1 N N N 20.691 32.129 0.383 -1.942 -0.759 0.125 N2 841 8 841 C10 C6 C 0 1 N N N 21.922 32.402 1.184 -0.678 -1.168 0.742 C10 841 9 841 C7 C7 C 0 1 N N N 22.627 33.739 0.783 0.054 -2.137 -0.189 C7 841 10 841 C6 C8 C 0 1 N N N 23.330 34.244 2.046 1.313 -2.661 0.506 C6 841 11 841 C5 C9 C 0 1 N N N 23.984 35.595 1.749 2.257 -1.491 0.792 C5 841 12 841 C8 C10 C 0 1 N N N 21.638 34.798 0.284 0.455 -1.409 -1.474 C8 841 13 841 C9 C11 C 0 1 N N N 22.384 36.146 0.011 1.423 -0.274 -1.131 C9 841 14 841 N1 N3 N 0 1 N N N 22.866 36.428 1.370 2.612 -0.827 -0.469 N1 841 15 841 C3 C12 C 0 1 Y N N 22.068 37.145 2.296 3.569 0.158 -0.261 C3 841 16 841 C4 C13 C 0 1 Y N N 22.443 37.307 3.647 4.773 -0.169 0.357 C4 841 17 841 C C14 C 0 1 Y N N 21.593 37.992 4.558 5.717 0.821 0.558 C 841 18 841 N N4 N 0 1 Y N N 20.864 37.610 1.854 3.331 1.399 -0.656 N 841 19 841 C2 C15 C 0 1 Y N N 19.992 38.248 2.692 4.214 2.364 -0.478 C2 841 20 841 C1 C16 C 0 1 Y N N 20.336 38.480 4.081 5.425 2.111 0.133 C1 841 21 841 H1 H1 H 0 1 N N N 19.752 30.274 -3.226 -4.011 0.644 -1.910 H1 841 22 841 H2 H2 H 0 1 N N N 20.482 31.859 -3.651 -4.170 -1.022 -1.274 H2 841 23 841 H3 H3 H 0 1 N N N 18.382 32.944 -3.798 -6.392 0.328 -2.023 H3 841 24 841 H4 H4 H 0 1 N N N 17.861 31.290 -4.267 -6.423 -0.630 -0.505 H4 841 25 841 H5 H5 H 0 1 N N N 16.573 32.576 -2.322 -5.963 2.386 -0.850 H5 841 26 841 H6 H6 H 0 1 N N N 16.963 30.834 -2.118 -7.027 1.550 0.328 H6 841 27 841 H7 H7 H 0 1 N N N 18.304 33.260 -0.893 -5.253 1.019 1.738 H7 841 28 841 H8 H8 H 0 1 N N N 18.071 31.618 -0.205 -4.440 2.386 0.926 H8 841 29 841 H9 H9 H 0 1 N N N 19.802 32.177 0.838 -2.192 -1.106 -0.746 H9 841 30 841 H10 H10 H 0 1 N N N 21.644 32.457 2.247 -0.056 -0.289 0.912 H10 841 31 841 H11 H11 H 0 1 N N N 22.630 31.573 1.033 -0.880 -1.660 1.693 H11 841 32 841 H12 H12 H 0 1 N N N 23.374 33.534 0.002 -0.603 -2.973 -0.433 H12 841 33 841 H13 H13 H 0 1 N N N 22.594 34.361 2.855 1.038 -3.144 1.444 H13 841 34 841 H14 H14 H 0 1 N N N 24.101 33.521 2.353 1.813 -3.382 -0.141 H14 841 35 841 H15 H15 H 0 1 N N N 24.709 35.510 0.926 1.761 -0.778 1.451 H15 841 36 841 H16 H16 H 0 1 N N N 24.488 35.994 2.642 3.161 -1.863 1.274 H16 841 37 841 H17 H17 H 0 1 N N N 20.863 34.960 1.047 0.941 -2.109 -2.153 H17 841 38 841 H18 H18 H 0 1 N N N 21.169 34.447 -0.647 -0.434 -0.997 -1.952 H18 841 39 841 H19 H19 H 0 1 N N N 23.212 36.021 -0.702 1.722 0.237 -2.046 H19 841 40 841 H20 H20 H 0 1 N N N 21.701 36.928 -0.354 0.932 0.433 -0.463 H20 841 41 841 H21 H21 H 0 1 N N N 23.385 36.907 3.992 4.966 -1.183 0.675 H21 841 42 841 H22 H22 H 0 1 N N N 21.890 38.140 5.586 6.660 0.597 1.034 H22 841 43 841 H23 H23 H 0 1 N N N 19.037 38.583 2.315 3.984 3.365 -0.814 H23 841 44 841 H24 H24 H 0 1 N N N 19.661 39.008 4.738 6.141 2.907 0.275 H24 841 45 # 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 841 C14 C15 SING N N 1 841 C14 C13 SING N N 2 841 C15 N3 SING N N 3 841 C13 C12 SING N N 4 841 N3 C12 SING N N 5 841 N3 C11 SING N N 6 841 O C11 DOUB N N 7 841 C11 N2 SING N N 8 841 C9 C8 SING N N 9 841 C9 N1 SING N N 10 841 C8 C7 SING N N 11 841 N2 C10 SING N N 12 841 C7 C10 SING N N 13 841 C7 C6 SING N N 14 841 N1 C5 SING N N 15 841 N1 C3 SING N N 16 841 C5 C6 SING N N 17 841 N C3 DOUB Y N 18 841 N C2 SING Y N 19 841 C3 C4 SING Y N 20 841 C2 C1 DOUB Y N 21 841 C4 C DOUB Y N 22 841 C1 C SING Y N 23 841 C15 H1 SING N N 24 841 C15 H2 SING N N 25 841 C14 H3 SING N N 26 841 C14 H4 SING N N 27 841 C13 H5 SING N N 28 841 C13 H6 SING N N 29 841 C12 H7 SING N N 30 841 C12 H8 SING N N 31 841 N2 H9 SING N N 32 841 C10 H10 SING N N 33 841 C10 H11 SING N N 34 841 C7 H12 SING N N 35 841 C6 H13 SING N N 36 841 C6 H14 SING N N 37 841 C5 H15 SING N N 38 841 C5 H16 SING N N 39 841 C8 H17 SING N N 40 841 C8 H18 SING N N 41 841 C9 H19 SING N N 42 841 C9 H20 SING N N 43 841 C4 H21 SING N N 44 841 C H22 SING N N 45 841 C2 H23 SING N N 46 841 C1 H24 SING N N 47 # 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 841 InChI InChI 1.03 "InChI=1S/C16H24N4O/c21-16(20-9-3-4-10-20)18-13-14-6-11-19(12-7-14)15-5-1-2-8-17-15/h1-2,5,8,14H,3-4,6-7,9-13H2,(H,18,21)" 841 InChIKey InChI 1.03 FCULEXINIXPVIT-UHFFFAOYSA-N 841 SMILES_CANONICAL CACTVS 3.385 "O=C(NCC1CCN(CC1)c2ccccn2)N3CCCC3" 841 SMILES CACTVS 3.385 "O=C(NCC1CCN(CC1)c2ccccn2)N3CCCC3" 841 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccnc(c1)N2CCC(CC2)CNC(=O)N3CCCC3" 841 SMILES "OpenEye OEToolkits" 2.0.4 "c1ccnc(c1)N2CCC(CC2)CNC(=O)N3CCCC3" # 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 841 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[(1-pyridin-2-ylpiperidin-4-yl)methyl]pyrrolidine-1-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 841 "Create component" 2015-11-26 EBI 841 "Initial release" 2016-02-03 RCSB #