data_D9Q # _chem_comp.id D9Q _chem_comp.name "1-methyl-6-oxidanylidene-~{N}-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H19 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-11 _chem_comp.pdbx_modified_date 2018-05-25 _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 249.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D9Q _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 6FGW _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 D9Q C13 C1 C 0 1 N N N -41.087 38.740 -19.213 2.807 0.636 -0.269 C13 D9Q 1 D9Q C15 C2 C 0 1 N N N -42.682 39.914 -18.162 4.555 -0.641 0.836 C15 D9Q 2 D9Q C17 C3 C 0 1 N N N -44.204 38.270 -18.127 6.494 0.451 -0.190 C17 D9Q 3 D9Q C01 C4 C 0 1 N N N -34.029 37.350 -19.731 -5.506 -1.369 0.010 C01 D9Q 4 D9Q C03 C5 C 0 1 N N N -35.988 38.954 -20.030 -3.109 -0.990 -0.086 C03 D9Q 5 D9Q C04 C6 C 0 1 N N N -36.536 40.279 -20.558 -2.003 -0.165 -0.070 C04 D9Q 6 D9Q C05 C7 C 0 1 N N N -35.636 41.226 -21.277 -2.177 1.233 0.074 C05 D9Q 7 D9Q C06 C8 C 0 1 N N N -34.200 40.878 -21.478 -3.437 1.731 0.194 C06 D9Q 8 D9Q C07 C9 C 0 1 N N N -33.656 39.552 -20.948 -4.535 0.851 0.172 C07 D9Q 9 D9Q C09 C10 C 0 1 N N N -38.005 40.636 -20.355 -0.649 -0.735 -0.202 C09 D9Q 10 D9Q C12 C11 C 0 1 N N N -40.311 39.998 -19.593 1.773 -0.491 -0.317 C12 D9Q 11 D9Q C16 C12 C 0 1 N N N -43.892 39.276 -17.446 6.072 -0.437 1.003 C16 D9Q 12 D9Q C18 C13 C 0 1 N N N -42.870 37.840 -18.936 5.167 1.138 -0.598 C18 D9Q 13 D9Q N02 N1 N 0 1 N N N -34.555 38.608 -20.231 -4.346 -0.474 0.029 N02 D9Q 14 D9Q N11 N2 N 0 1 N N N -38.913 39.662 -19.781 0.428 0.075 -0.186 N11 D9Q 15 D9Q N14 N3 N 0 1 N N N -42.270 38.925 -19.229 4.156 0.068 -0.400 N14 D9Q 16 D9Q O08 O1 O 0 1 N N N -32.516 39.274 -21.108 -5.667 1.293 0.280 O08 D9Q 17 D9Q O10 O2 O 0 1 N N N -38.402 41.707 -20.664 -0.504 -1.936 -0.325 O10 D9Q 18 D9Q H1 H1 H 0 1 N N N -40.842 37.941 -19.928 2.625 1.332 -1.087 H1 D9Q 19 D9Q H2 H2 H 0 1 N N N -40.789 38.430 -18.201 2.726 1.163 0.682 H2 D9Q 20 D9Q H3 H3 H 0 1 N N N -41.858 40.077 -17.452 4.331 -1.704 0.743 H3 D9Q 21 D9Q H4 H4 H 0 1 N N N -42.968 40.873 -18.618 4.028 -0.224 1.694 H4 D9Q 22 D9Q H5 H5 H 0 1 N N N -45.012 38.521 -18.830 7.232 1.190 0.122 H5 D9Q 23 D9Q H6 H6 H 0 1 N N N -44.532 37.451 -17.469 6.883 -0.159 -1.006 H6 D9Q 24 D9Q H7 H7 H 0 1 N N N -34.833 36.788 -19.233 -6.419 -0.784 0.123 H7 D9Q 25 D9Q H8 H8 H 0 1 N N N -33.634 36.759 -20.570 -5.534 -1.907 -0.938 H8 D9Q 26 D9Q H9 H9 H 0 1 N N N -33.222 37.550 -19.011 -5.427 -2.083 0.830 H9 D9Q 27 D9Q H10 H10 H 0 1 N N N -36.641 38.268 -19.511 -2.981 -2.057 -0.195 H10 D9Q 28 D9Q H11 H11 H 0 1 N N N -36.023 42.162 -21.651 -1.323 1.893 0.088 H11 D9Q 29 D9Q H12 H12 H 0 1 N N N -33.545 41.562 -21.997 -3.593 2.794 0.305 H12 D9Q 30 D9Q H13 H13 H 0 1 N N N -40.405 40.744 -18.790 1.854 -1.018 -1.267 H13 D9Q 31 D9Q H14 H14 H 0 1 N N N -40.718 40.412 -20.527 1.955 -1.187 0.502 H14 D9Q 32 D9Q H15 H15 H 0 1 N N N -43.617 38.976 -16.424 6.285 0.068 1.945 H15 D9Q 33 D9Q H16 H16 H 0 1 N N N -44.731 39.986 -17.406 6.589 -1.396 0.962 H16 D9Q 34 D9Q H17 H17 H 0 1 N N N -43.138 37.293 -19.852 4.959 1.988 0.052 H17 D9Q 35 D9Q H18 H18 H 0 1 N N N -42.228 37.207 -18.305 5.200 1.451 -1.641 H18 D9Q 36 D9Q H19 H19 H 0 1 N N N -38.575 38.759 -19.515 0.312 1.033 -0.088 H19 D9Q 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 D9Q C06 C05 DOUB N N 1 D9Q C06 C07 SING N N 2 D9Q C05 C04 SING N N 3 D9Q O08 C07 DOUB N N 4 D9Q C07 N02 SING N N 5 D9Q O10 C09 DOUB N N 6 D9Q C04 C09 SING N N 7 D9Q C04 C03 DOUB N N 8 D9Q C09 N11 SING N N 9 D9Q N02 C03 SING N N 10 D9Q N02 C01 SING N N 11 D9Q N11 C12 SING N N 12 D9Q C12 C13 SING N N 13 D9Q N14 C13 SING N N 14 D9Q N14 C18 SING N N 15 D9Q N14 C15 SING N N 16 D9Q C18 C17 SING N N 17 D9Q C15 C16 SING N N 18 D9Q C17 C16 SING N N 19 D9Q C13 H1 SING N N 20 D9Q C13 H2 SING N N 21 D9Q C15 H3 SING N N 22 D9Q C15 H4 SING N N 23 D9Q C17 H5 SING N N 24 D9Q C17 H6 SING N N 25 D9Q C01 H7 SING N N 26 D9Q C01 H8 SING N N 27 D9Q C01 H9 SING N N 28 D9Q C03 H10 SING N N 29 D9Q C05 H11 SING N N 30 D9Q C06 H12 SING N N 31 D9Q C12 H13 SING N N 32 D9Q C12 H14 SING N N 33 D9Q C16 H15 SING N N 34 D9Q C16 H16 SING N N 35 D9Q C18 H17 SING N N 36 D9Q C18 H18 SING N N 37 D9Q N11 H19 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 D9Q InChI InChI 1.03 "InChI=1S/C13H19N3O2/c1-15-10-11(4-5-12(15)17)13(18)14-6-9-16-7-2-3-8-16/h4-5,10H,2-3,6-9H2,1H3,(H,14,18)" D9Q InChIKey InChI 1.03 BHVHUAARAHRDNS-UHFFFAOYSA-N D9Q SMILES_CANONICAL CACTVS 3.385 "CN1C=C(C=CC1=O)C(=O)NCCN2CCCC2" D9Q SMILES CACTVS 3.385 "CN1C=C(C=CC1=O)C(=O)NCCN2CCCC2" D9Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1C=C(C=CC1=O)C(=O)NCCN2CCCC2" D9Q SMILES "OpenEye OEToolkits" 2.0.6 "CN1C=C(C=CC1=O)C(=O)NCCN2CCCC2" # 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 D9Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-methyl-6-oxidanylidene-~{N}-(2-pyrrolidin-1-ylethyl)pyridine-3-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 D9Q "Create component" 2018-01-11 RCSB D9Q "Initial release" 2018-05-30 RCSB #