data_4G0 # _chem_comp.id 4G0 _chem_comp.name "6-{[3-(dimethylamino)benzyl]amino}pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-17 _chem_comp.pdbx_modified_date 2016-03-11 _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 270.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4G0 _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 4YQ5 _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 4G0 C4 C1 C 0 1 Y N N -19.618 41.637 -13.568 3.857 2.194 -0.369 C4 4G0 1 4G0 C10 C2 C 0 1 Y N N -21.152 40.696 -8.435 -3.529 0.153 1.135 C10 4G0 2 4G0 C5 C3 C 0 1 Y N N -19.245 40.670 -12.628 2.533 2.063 0.007 C5 4G0 3 4G0 C3 C4 C 0 1 Y N N -18.847 42.778 -13.755 4.690 1.093 -0.366 C3 4G0 4 4G0 C9 C5 C 0 1 Y N N -20.056 40.276 -9.156 -2.177 0.326 1.010 C9 4G0 5 4G0 C14 C6 C 0 1 Y N N -17.300 41.996 -12.044 2.869 -0.275 0.403 C14 4G0 6 4G0 C12 C7 C 0 1 Y N N -19.688 42.044 -7.086 -3.615 -0.255 -1.241 C12 4G0 7 4G0 C11 C8 C 0 1 Y N N -20.983 41.601 -7.380 -4.274 -0.149 -0.015 C11 4G0 8 4G0 C6 C9 C 0 1 Y N N -18.086 40.859 -11.867 2.040 0.830 0.393 C6 4G0 9 4G0 C2 C10 C 0 1 Y N N -17.682 42.969 -12.997 4.197 -0.148 0.016 C2 4G0 10 4G0 C8 C11 C 0 1 Y N N -18.765 40.779 -8.794 -1.584 0.199 -0.245 C8 4G0 11 4G0 C13 C12 C 0 1 N N N -22.148 42.055 -6.608 -5.733 -0.351 0.070 C13 4G0 12 4G0 C C13 C 0 1 N N N -17.249 45.151 -14.181 6.440 -1.126 -0.379 C 4G0 13 4G0 C1 C14 C 0 1 N N N -15.658 44.377 -12.452 4.515 -2.572 0.421 C1 4G0 14 4G0 C7 C15 C 0 1 N N N -17.664 39.857 -10.808 0.596 0.691 0.802 C7 4G0 15 4G0 N2 N1 N 0 1 Y N N -18.588 41.666 -7.744 -2.312 -0.086 -1.316 N2 4G0 16 4G0 N3 N2 N 0 1 N N N -22.017 43.252 -5.897 -6.439 -0.640 -1.041 N3 4G0 17 4G0 N1 N3 N 0 1 N N N -17.615 40.544 -9.516 -0.217 0.374 -0.375 N1 4G0 18 4G0 N N4 N 0 1 N N N -16.902 44.115 -13.193 5.037 -1.264 0.019 N 4G0 19 4G0 O O1 O 0 1 N N N -23.198 41.417 -6.554 -6.298 -0.257 1.142 O 4G0 20 4G0 H1 H1 H 0 1 N N N -20.514 41.495 -14.154 4.239 3.159 -0.669 H1 4G0 21 4G0 H2 H2 H 0 1 N N N -22.137 40.329 -8.682 -4.011 0.242 2.097 H2 4G0 22 4G0 H3 H3 H 0 1 N N N -19.847 39.784 -12.491 1.882 2.925 0.000 H3 4G0 23 4G0 H4 H4 H 0 1 N N N -19.145 43.518 -14.484 5.724 1.197 -0.660 H4 4G0 24 4G0 H5 H5 H 0 1 N N N -20.168 39.583 -9.976 -1.575 0.559 1.876 H5 4G0 25 4G0 H6 H6 H 0 1 N N N -16.404 42.134 -11.457 2.484 -1.238 0.705 H6 4G0 26 4G0 H7 H7 H 0 1 N N N -19.569 42.741 -6.269 -4.177 -0.487 -2.134 H7 4G0 27 4G0 H8 H8 H 0 1 N N N -16.494 45.951 -14.155 7.045 -0.895 0.497 H8 4G0 28 4G0 H9 H9 H 0 1 N N N -17.276 44.705 -15.186 6.785 -2.060 -0.823 H9 4G0 29 4G0 H10 H10 H 0 1 N N N -18.236 45.571 -13.940 6.533 -0.321 -1.108 H10 4G0 30 4G0 H11 H11 H 0 1 N N N -15.476 43.559 -11.740 4.643 -2.700 1.496 H11 4G0 31 4G0 H12 H12 H 0 1 N N N -14.817 44.442 -13.158 3.455 -2.633 0.172 H12 4G0 32 4G0 H13 H13 H 0 1 N N N -15.751 45.326 -11.904 5.057 -3.358 -0.105 H13 4G0 33 4G0 H14 H14 H 0 1 N N N -18.392 39.034 -10.764 0.502 -0.111 1.535 H14 4G0 34 4G0 H15 H15 H 0 1 N N N -16.670 39.454 -11.053 0.251 1.627 1.241 H15 4G0 35 4G0 H16 H16 H 0 1 N N N -22.778 43.591 -5.343 -5.989 -0.716 -1.896 H16 4G0 36 4G0 H17 H17 H 0 1 N N N -21.162 43.769 -5.942 -7.399 -0.773 -0.985 H17 4G0 37 4G0 H18 H18 H 0 1 N N N -17.016 40.001 -8.928 0.203 0.288 -1.245 H18 4G0 38 # 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 4G0 C N SING N N 1 4G0 C3 C4 DOUB Y N 2 4G0 C3 C2 SING Y N 3 4G0 C4 C5 SING Y N 4 4G0 N C2 SING N N 5 4G0 N C1 SING N N 6 4G0 C2 C14 DOUB Y N 7 4G0 C5 C6 DOUB Y N 8 4G0 C14 C6 SING Y N 9 4G0 C6 C7 SING N N 10 4G0 C7 N1 SING N N 11 4G0 N1 C8 SING N N 12 4G0 C9 C8 DOUB Y N 13 4G0 C9 C10 SING Y N 14 4G0 C8 N2 SING Y N 15 4G0 C10 C11 DOUB Y N 16 4G0 N2 C12 DOUB Y N 17 4G0 C11 C12 SING Y N 18 4G0 C11 C13 SING N N 19 4G0 C13 O DOUB N N 20 4G0 C13 N3 SING N N 21 4G0 C4 H1 SING N N 22 4G0 C10 H2 SING N N 23 4G0 C5 H3 SING N N 24 4G0 C3 H4 SING N N 25 4G0 C9 H5 SING N N 26 4G0 C14 H6 SING N N 27 4G0 C12 H7 SING N N 28 4G0 C H8 SING N N 29 4G0 C H9 SING N N 30 4G0 C H10 SING N N 31 4G0 C1 H11 SING N N 32 4G0 C1 H12 SING N N 33 4G0 C1 H13 SING N N 34 4G0 C7 H14 SING N N 35 4G0 C7 H15 SING N N 36 4G0 N3 H16 SING N N 37 4G0 N3 H17 SING N N 38 4G0 N1 H18 SING N N 39 # 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 4G0 SMILES ACDLabs 12.01 "c1cc(cc(c1)N(C)C)CNc2ccc(cn2)C(=O)N" 4G0 InChI InChI 1.03 "InChI=1S/C15H18N4O/c1-19(2)13-5-3-4-11(8-13)9-17-14-7-6-12(10-18-14)15(16)20/h3-8,10H,9H2,1-2H3,(H2,16,20)(H,17,18)" 4G0 InChIKey InChI 1.03 RDIFHHLWNIKHIH-UHFFFAOYSA-N 4G0 SMILES_CANONICAL CACTVS 3.385 "CN(C)c1cccc(CNc2ccc(cn2)C(N)=O)c1" 4G0 SMILES CACTVS 3.385 "CN(C)c1cccc(CNc2ccc(cn2)C(N)=O)c1" 4G0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C)c1cccc(c1)CNc2ccc(cn2)C(=O)N" 4G0 SMILES "OpenEye OEToolkits" 1.9.2 "CN(C)c1cccc(c1)CNc2ccc(cn2)C(=O)N" # 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 4G0 "SYSTEMATIC NAME" ACDLabs 12.01 "6-{[3-(dimethylamino)benzyl]amino}pyridine-3-carboxamide" 4G0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-[[3-(dimethylamino)phenyl]methylamino]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 4G0 "Create component" 2015-03-17 RCSB 4G0 "Initial release" 2016-03-16 RCSB #