data_JW2 # _chem_comp.id JW2 _chem_comp.name "~{N}'-cyclopentyl-~{N}-(pyridin-2-ylmethyl)ethanediamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H17 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-05 _chem_comp.pdbx_modified_date 2019-11-22 _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 247.293 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JW2 _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 6R9X _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 JW2 C2 C1 C 0 1 N N N 4.996 19.912 18.811 1.291 0.009 -0.238 C2 JW2 1 JW2 C4 C2 C 0 1 N N N 7.262 20.821 18.999 3.692 -0.298 -0.523 C4 JW2 2 JW2 C5 C3 C 0 1 N N N 8.579 20.523 18.274 4.882 0.624 -0.842 C5 JW2 3 JW2 C6 C4 C 0 1 N N N 9.027 21.868 17.680 6.018 0.226 0.123 C6 JW2 4 JW2 C7 C5 C 0 1 N N N 7.747 22.720 17.556 5.691 -1.237 0.511 C7 JW2 5 JW2 C8 C6 C 0 1 N N N 6.996 22.332 18.840 4.146 -1.224 0.623 C8 JW2 6 JW2 C12 C7 C 0 1 N N N 1.683 18.296 17.914 -2.286 1.137 0.465 C12 JW2 7 JW2 C15 C8 C 0 1 Y N N 1.354 15.887 20.829 -5.290 -1.087 0.953 C15 JW2 8 JW2 C16 C9 C 0 1 Y N N 0.058 15.419 20.596 -5.847 -1.003 -0.314 C16 JW2 9 JW2 C17 C10 C 0 1 Y N N -0.648 15.903 19.494 -5.222 -0.231 -1.274 C17 JW2 10 JW2 O1 O1 O 0 1 N N N 4.691 20.426 19.875 1.123 -1.094 -0.715 O1 JW2 11 JW2 N3 N1 N 0 1 N N N 6.236 20.044 18.305 2.539 0.500 -0.098 N3 JW2 12 JW2 C9 C11 C 0 1 N N N 4.001 19.114 18.043 0.115 0.825 0.190 C9 JW2 13 JW2 O10 O2 O 0 1 N N N 4.308 18.544 16.999 0.283 1.928 0.668 O10 JW2 14 JW2 N11 N2 N 0 1 N N N 2.759 19.055 18.554 -1.133 0.336 0.046 N11 JW2 15 JW2 C13 C12 C 0 1 Y N N 1.128 17.280 18.881 -3.555 0.368 0.198 C13 JW2 16 JW2 C14 C13 C 0 1 Y N N 1.904 16.826 19.955 -4.123 -0.384 1.209 C14 JW2 17 JW2 N18 N3 N 0 1 Y N N -0.108 16.815 18.694 -4.109 0.421 -0.997 N18 JW2 18 JW2 H1 H1 H 0 1 N N N 7.332 20.549 20.063 3.433 -0.890 -1.401 H1 JW2 19 JW2 H2 H2 H 0 1 N N N 8.421 19.783 17.476 5.201 0.480 -1.874 H2 JW2 20 JW2 H3 H3 H 0 1 N N N 9.331 20.144 18.981 4.602 1.665 -0.680 H3 JW2 21 JW2 H4 H4 H 0 1 N N N 9.484 21.717 16.691 6.983 0.280 -0.382 H4 JW2 22 JW2 H5 H5 H 0 1 N N N 9.751 22.359 18.347 6.013 0.867 1.004 H5 JW2 23 JW2 H6 H6 H 0 1 N N N 7.980 23.795 17.536 6.016 -1.926 -0.269 H6 JW2 24 JW2 H7 H7 H 0 1 N N N 7.172 22.453 16.657 6.146 -1.494 1.468 H7 JW2 25 JW2 H8 H8 H 0 1 N N N 7.388 22.889 19.704 3.837 -0.819 1.587 H8 JW2 26 JW2 H9 H9 H 0 1 N N N 5.919 22.529 18.735 3.745 -2.228 0.485 H9 JW2 27 JW2 H10 H10 H 0 1 N N N 0.882 18.985 17.609 -2.210 1.353 1.531 H10 JW2 28 JW2 H11 H11 H 0 1 N N N 2.079 17.778 17.028 -2.303 2.071 -0.095 H11 JW2 29 JW2 H12 H12 H 0 1 N N N 1.922 15.527 21.674 -5.757 -1.683 1.724 H12 JW2 30 JW2 H13 H13 H 0 1 N N N -0.390 14.694 21.259 -6.757 -1.535 -0.547 H13 JW2 31 JW2 H14 H14 H 0 1 N N N -1.642 15.533 19.290 -5.649 -0.161 -2.264 H14 JW2 32 JW2 H15 H15 H 0 1 N N N 6.460 19.602 17.437 2.673 1.382 0.283 H15 JW2 33 JW2 H16 H16 H 0 1 N N N 2.563 19.547 19.402 -1.267 -0.545 -0.336 H16 JW2 34 JW2 H17 H17 H 0 1 N N N 2.908 17.195 20.104 -3.664 -0.423 2.186 H17 JW2 35 # # 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 JW2 O10 C9 DOUB N N 1 JW2 C7 C6 SING N N 2 JW2 C7 C8 SING N N 3 JW2 C6 C5 SING N N 4 JW2 C12 N11 SING N N 5 JW2 C12 C13 SING N N 6 JW2 C9 N11 SING N N 7 JW2 C9 C2 SING N N 8 JW2 C5 C4 SING N N 9 JW2 N3 C2 SING N N 10 JW2 N3 C4 SING N N 11 JW2 N18 C13 DOUB Y N 12 JW2 N18 C17 SING Y N 13 JW2 C2 O1 DOUB N N 14 JW2 C8 C4 SING N N 15 JW2 C13 C14 SING Y N 16 JW2 C17 C16 DOUB Y N 17 JW2 C14 C15 DOUB Y N 18 JW2 C16 C15 SING Y N 19 JW2 C4 H1 SING N N 20 JW2 C5 H2 SING N N 21 JW2 C5 H3 SING N N 22 JW2 C6 H4 SING N N 23 JW2 C6 H5 SING N N 24 JW2 C7 H6 SING N N 25 JW2 C7 H7 SING N N 26 JW2 C8 H8 SING N N 27 JW2 C8 H9 SING N N 28 JW2 C12 H10 SING N N 29 JW2 C12 H11 SING N N 30 JW2 C15 H12 SING N N 31 JW2 C16 H13 SING N N 32 JW2 C17 H14 SING N N 33 JW2 N3 H15 SING N N 34 JW2 N11 H16 SING N N 35 JW2 C14 H17 SING N N 36 # # 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 JW2 InChI InChI 1.03 "InChI=1S/C13H17N3O2/c17-12(13(18)16-10-5-1-2-6-10)15-9-11-7-3-4-8-14-11/h3-4,7-8,10H,1-2,5-6,9H2,(H,15,17)(H,16,18)" JW2 InChIKey InChI 1.03 UNZKMRJPKZCKQO-UHFFFAOYSA-N JW2 SMILES_CANONICAL CACTVS 3.385 "O=C(NCc1ccccn1)C(=O)NC2CCCC2" JW2 SMILES CACTVS 3.385 "O=C(NCc1ccccn1)C(=O)NC2CCCC2" JW2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)CNC(=O)C(=O)NC2CCCC2" JW2 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)CNC(=O)C(=O)NC2CCCC2" # _pdbx_chem_comp_identifier.comp_id JW2 _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 "~{N}'-cyclopentyl-~{N}-(pyridin-2-ylmethyl)ethanediamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JW2 "Create component" 2019-04-05 RCSB JW2 "Initial release" 2019-11-27 RCSB ##