data_4G4 # _chem_comp.id 4G4 _chem_comp.name "6-{[2-(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 4G4 _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 4YQ7 _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 4G4 C7 C1 C 0 1 Y N N -20.394 40.833 -13.391 4.448 2.109 0.244 C7 4G4 1 4G4 C6 C2 C 0 1 Y N N -19.855 42.065 -13.871 5.177 0.958 0.478 C6 4G4 2 4G4 C14 C3 C 0 1 Y N N -21.359 40.797 -8.368 -3.048 0.317 -1.145 C14 4G4 3 4G4 C8 C4 C 0 1 Y N N -19.736 40.063 -12.427 3.126 2.025 -0.152 C8 4G4 4 4G4 C5 C5 C 0 1 Y N N -18.653 42.545 -13.362 4.587 -0.280 0.317 C5 4G4 5 4G4 C13 C6 C 0 1 Y N N -20.243 40.391 -9.107 -1.692 0.440 -1.000 C13 4G4 6 4G4 C16 C7 C 0 1 Y N N -19.861 42.330 -7.196 -3.188 -0.046 1.235 C16 4G4 7 4G4 C15 C8 C 0 1 Y N N -21.123 41.795 -7.408 -3.823 0.070 -0.002 C15 4G4 8 4G4 C9 C9 C 0 1 Y N N -18.553 40.547 -11.909 2.531 0.790 -0.320 C9 4G4 9 4G4 C4 C10 C 0 1 Y N N -17.996 41.790 -12.367 3.259 -0.369 -0.081 C4 4G4 10 4G4 C12 C11 C 0 1 Y N N -18.987 40.993 -8.862 -1.126 0.318 0.267 C12 4G4 11 4G4 C18 C12 C 0 1 N N N -22.254 42.292 -6.568 -5.289 -0.064 -0.107 C18 4G4 12 4G4 C1 C13 C 0 1 N N N -16.898 43.699 -11.327 3.303 -2.374 -1.328 C1 4G4 13 4G4 C3 C14 C 0 1 N N N -15.472 41.714 -11.805 2.678 -2.381 1.011 C3 4G4 14 4G4 C10 C15 C 0 1 N N N -17.859 39.779 -10.764 1.090 0.699 -0.752 C10 4G4 15 4G4 N17 N1 N 0 1 Y N N -18.820 41.929 -7.918 -1.882 0.085 1.332 N17 4G4 16 4G4 N19 N2 N 0 1 N N N -22.053 43.511 -5.839 -6.024 -0.301 0.997 N19 4G4 17 4G4 N11 N3 N 0 1 N N N -17.801 40.621 -9.574 0.245 0.442 0.417 N11 4G4 18 4G4 N2 N4 N 0 1 N N N -16.783 42.372 -11.827 2.659 -1.619 -0.245 N2 4G4 19 4G4 O20 O1 O 0 1 N N N -23.311 41.688 -6.536 -5.833 0.040 -1.190 O20 4G4 20 4G4 H1 H1 H 0 1 N N N -21.338 40.486 -13.784 4.911 3.076 0.375 H1 4G4 21 4G4 H2 H2 H 0 1 N N N -20.381 42.625 -14.630 6.210 1.027 0.788 H2 4G4 22 4G4 H3 H3 H 0 1 N N N -22.339 40.371 -8.525 -3.510 0.412 -2.117 H3 4G4 23 4G4 H4 H4 H 0 1 N N N -20.142 39.118 -12.098 2.557 2.926 -0.330 H4 4G4 24 4G4 H5 H5 H 0 1 N N N -18.232 43.473 -13.720 5.157 -1.179 0.500 H5 4G4 25 4G4 H6 H6 H 0 1 N N N -20.340 39.623 -9.860 -1.067 0.630 -1.861 H6 4G4 26 4G4 H7 H7 H 0 1 N N N -19.723 43.083 -6.434 -3.774 -0.236 2.122 H7 4G4 27 4G4 H8 H8 H 0 1 N N N -15.922 44.034 -10.946 4.357 -2.520 -1.093 H8 4G4 28 4G4 H9 H9 H 0 1 N N N -17.225 44.369 -12.136 2.816 -3.343 -1.435 H9 4G4 29 4G4 H10 H10 H 0 1 N N N -17.637 43.721 -10.512 3.213 -1.818 -2.261 H10 4G4 30 4G4 H11 H11 H 0 1 N N N -14.733 42.383 -11.339 2.134 -1.830 1.778 H11 4G4 31 4G4 H12 H12 H 0 1 N N N -15.540 40.782 -11.225 2.205 -3.351 0.855 H12 4G4 32 4G4 H13 H13 H 0 1 N N N -15.160 41.484 -12.834 3.710 -2.528 1.331 H13 4G4 33 4G4 H14 H14 H 0 1 N N N -18.428 38.865 -10.538 0.790 1.638 -1.217 H14 4G4 34 4G4 H15 H15 H 0 1 N N N -16.838 39.508 -11.071 0.975 -0.114 -1.469 H15 4G4 35 4G4 H16 H16 H 0 1 N N N -22.793 43.889 -5.283 -5.590 -0.383 1.860 H16 4G4 36 4G4 H17 H17 H 0 1 N N N -21.173 43.983 -5.887 -6.988 -0.389 0.928 H17 4G4 37 4G4 H18 H18 H 0 1 N N N -17.217 40.143 -8.918 0.646 0.358 1.296 H18 4G4 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 4G4 C6 C7 DOUB Y N 1 4G4 C6 C5 SING Y N 2 4G4 C7 C8 SING Y N 3 4G4 C5 C4 DOUB Y N 4 4G4 C8 C9 DOUB Y N 5 4G4 C4 C9 SING Y N 6 4G4 C4 N2 SING N N 7 4G4 C9 C10 SING N N 8 4G4 N2 C3 SING N N 9 4G4 N2 C1 SING N N 10 4G4 C10 N11 SING N N 11 4G4 N11 C12 SING N N 12 4G4 C13 C12 DOUB Y N 13 4G4 C13 C14 SING Y N 14 4G4 C12 N17 SING Y N 15 4G4 C14 C15 DOUB Y N 16 4G4 N17 C16 DOUB Y N 17 4G4 C15 C16 SING Y N 18 4G4 C15 C18 SING N N 19 4G4 C18 O20 DOUB N N 20 4G4 C18 N19 SING N N 21 4G4 C7 H1 SING N N 22 4G4 C6 H2 SING N N 23 4G4 C14 H3 SING N N 24 4G4 C8 H4 SING N N 25 4G4 C5 H5 SING N N 26 4G4 C13 H6 SING N N 27 4G4 C16 H7 SING N N 28 4G4 C1 H8 SING N N 29 4G4 C1 H9 SING N N 30 4G4 C1 H10 SING N N 31 4G4 C3 H11 SING N N 32 4G4 C3 H12 SING N N 33 4G4 C3 H13 SING N N 34 4G4 C10 H14 SING N N 35 4G4 C10 H15 SING N N 36 4G4 N19 H16 SING N N 37 4G4 N19 H17 SING N N 38 4G4 N11 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 4G4 SMILES ACDLabs 12.01 "c2cc(CNc1ccc(cn1)C(=O)N)c(cc2)N(C)C" 4G4 InChI InChI 1.03 "InChI=1S/C15H18N4O/c1-19(2)13-6-4-3-5-11(13)9-17-14-8-7-12(10-18-14)15(16)20/h3-8,10H,9H2,1-2H3,(H2,16,20)(H,17,18)" 4G4 InChIKey InChI 1.03 OQZMUCDXSPWFIT-UHFFFAOYSA-N 4G4 SMILES_CANONICAL CACTVS 3.385 "CN(C)c1ccccc1CNc2ccc(cn2)C(N)=O" 4G4 SMILES CACTVS 3.385 "CN(C)c1ccccc1CNc2ccc(cn2)C(N)=O" 4G4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C)c1ccccc1CNc2ccc(cn2)C(=O)N" 4G4 SMILES "OpenEye OEToolkits" 1.9.2 "CN(C)c1ccccc1CNc2ccc(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 4G4 "SYSTEMATIC NAME" ACDLabs 12.01 "6-{[2-(dimethylamino)benzyl]amino}pyridine-3-carboxamide" 4G4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-[[2-(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 4G4 "Create component" 2015-03-17 RCSB 4G4 "Initial release" 2016-03-16 RCSB #