data_6CB # _chem_comp.id 6CB _chem_comp.name "3-amino-N-(2'-amino-6'-methyl[4,4'-bipyridin]-3-yl)-6-(2-fluorophenyl)pyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H19 F N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-09 _chem_comp.pdbx_modified_date 2016-04-01 _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 414.435 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6CB _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 5IIS _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 6CB C1 C1 C 0 1 Y N N -18.800 36.029 -4.923 2.454 3.589 -0.001 C1 6CB 1 6CB C2 C2 C 0 1 Y N N -18.380 35.389 -3.770 3.069 2.421 0.393 C2 6CB 2 6CB C3 C3 C 0 1 Y N N -17.056 35.499 -3.350 2.737 1.224 -0.253 C3 6CB 3 6CB C11 C4 C 0 1 N N N -18.676 36.600 0.431 0.516 -2.259 0.018 C11 6CB 4 6CB C12 C5 C 0 1 Y N N -19.687 37.683 0.185 -0.947 -2.189 -0.176 C12 6CB 5 6CB C13 C6 C 0 1 Y N N -20.746 38.978 -1.431 -2.897 -0.948 -0.098 C13 6CB 6 6CB C14 C7 C 0 1 Y N N -21.379 39.736 -0.451 -3.656 -2.041 -0.530 C14 6CB 7 6CB C15 C8 C 0 1 Y N N -21.156 39.434 0.879 -3.029 -3.243 -0.785 C15 6CB 8 6CB C16 C9 C 0 1 Y N N -20.298 38.397 1.255 -1.646 -3.325 -0.606 C16 6CB 9 6CB C17 C10 C 0 1 Y N N -20.830 39.321 -2.879 -3.568 0.344 0.184 C17 6CB 10 6CB C18 C11 C 0 1 Y N N -19.722 39.116 -3.711 -4.471 0.878 -0.734 C18 6CB 11 6CB C19 C12 C 0 1 Y N N -19.753 39.491 -5.045 -5.093 2.080 -0.467 C19 6CB 12 6CB C20 C13 C 0 1 Y N N -20.885 40.072 -5.578 -4.822 2.758 0.708 C20 6CB 13 6CB C21 C14 C 0 1 Y N N -21.999 40.290 -4.786 -3.927 2.235 1.624 C21 6CB 14 6CB C22 C15 C 0 1 Y N N -21.956 39.898 -3.466 -3.303 1.028 1.371 C22 6CB 15 6CB F F1 F 0 1 N N N -23.071 40.069 -2.724 -2.428 0.517 2.266 F 6CB 16 6CB N4 N1 N 0 1 Y N N -19.924 37.960 -1.114 -1.589 -1.052 0.063 N4 6CB 17 6CB N5 N2 N 0 1 N N N -20.051 38.148 2.596 -0.974 -4.514 -0.851 N5 6CB 18 6CB O O1 O 0 1 N N N -18.268 36.347 1.562 1.094 -3.322 -0.099 O 6CB 19 6CB N3 N3 N 0 1 N N N -18.254 35.985 -0.698 1.209 -1.145 0.323 N3 6CB 20 6CB C10 C16 C 0 1 Y N N -17.248 34.994 -0.855 2.602 -1.193 0.419 C10 6CB 21 6CB C9 C17 C 0 1 Y N N -16.788 34.217 0.208 3.244 -2.368 0.784 C9 6CB 22 6CB N2 N4 N 0 1 Y N N -15.749 33.383 0.138 4.557 -2.418 0.875 N2 6CB 23 6CB C8 C18 C 0 1 Y N N -15.117 33.301 -1.029 5.318 -1.368 0.627 C8 6CB 24 6CB C7 C19 C 0 1 Y N N -15.491 33.997 -2.158 4.764 -0.160 0.257 C7 6CB 25 6CB C6 C20 C 0 1 Y N N -16.591 34.850 -2.091 3.376 -0.055 0.141 C6 6CB 26 6CB C4 C21 C 0 1 Y N N -16.177 36.246 -4.130 1.791 1.266 -1.277 C4 6CB 27 6CB C5 C22 C 0 1 Y N N -16.661 36.869 -5.287 1.218 2.486 -1.614 C5 6CB 28 6CB N N5 N 0 1 N N N -15.874 37.696 -6.025 0.273 2.544 -2.632 N 6CB 29 6CB N1 N6 N 0 1 Y N N -17.952 36.745 -5.685 1.562 3.593 -0.975 N1 6CB 30 6CB C C23 C 0 1 N N N -20.237 36.025 -5.342 2.800 4.881 0.694 C 6CB 31 6CB H3 H1 H 0 1 N N N -19.081 34.803 -3.194 3.797 2.428 1.190 H3 6CB 32 6CB H11 H2 H 0 1 N N N -22.035 40.549 -0.726 -4.725 -1.945 -0.658 H11 6CB 33 6CB H12 H3 H 0 1 N N N -21.655 40.011 1.643 -3.595 -4.100 -1.119 H12 6CB 34 6CB H15 H4 H 0 1 N N N -18.831 38.659 -3.307 -4.683 0.351 -1.653 H15 6CB 35 6CB H16 H5 H 0 1 N N N -18.887 39.328 -5.670 -5.793 2.494 -1.178 H16 6CB 36 6CB H17 H6 H 0 1 N N N -20.902 40.358 -6.619 -5.312 3.699 0.912 H17 6CB 37 6CB H18 H7 H 0 1 N N N -22.883 40.757 -5.194 -3.719 2.769 2.540 H18 6CB 38 6CB H13 H8 H 0 1 N N N -20.593 38.773 3.157 -0.005 -4.527 -0.878 H13 6CB 39 6CB H14 H9 H 0 1 N N N -20.302 37.204 2.811 -1.474 -5.333 -0.996 H14 6CB 40 6CB H10 H10 H 0 1 N N N -18.715 36.267 -1.539 0.741 -0.309 0.477 H10 6CB 41 6CB H9 H11 H 0 1 N N N -17.308 34.296 1.151 2.660 -3.251 0.996 H9 6CB 42 6CB H8 H12 H 0 1 N N N -14.258 32.649 -1.096 6.390 -1.457 0.715 H8 6CB 43 6CB H7 H13 H 0 1 N N N -14.940 33.883 -3.080 5.396 0.692 0.052 H7 6CB 44 6CB H4 H14 H 0 1 N N N -15.139 36.343 -3.847 1.509 0.364 -1.801 H4 6CB 45 6CB H6 H15 H 0 1 N N N -16.411 38.090 -6.771 0.018 1.736 -3.104 H6 6CB 46 6CB H5 H16 H 0 1 N N N -15.524 38.430 -5.443 -0.130 3.393 -2.871 H5 6CB 47 6CB H1 H17 H 0 1 N N N -20.357 36.639 -6.246 3.635 5.358 0.180 H1 6CB 48 6CB H H18 H 0 1 N N N -20.554 34.993 -5.555 1.936 5.545 0.677 H 6CB 49 6CB H2 H19 H 0 1 N N N -20.856 36.439 -4.532 3.080 4.674 1.727 H2 6CB 50 # 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 6CB N C5 SING N N 1 6CB N1 C5 DOUB Y N 2 6CB N1 C1 SING Y N 3 6CB C20 C19 DOUB Y N 4 6CB C20 C21 SING Y N 5 6CB C C1 SING N N 6 6CB C5 C4 SING Y N 7 6CB C19 C18 SING Y N 8 6CB C1 C2 DOUB Y N 9 6CB C21 C22 DOUB Y N 10 6CB C4 C3 DOUB Y N 11 6CB C2 C3 SING Y N 12 6CB C18 C17 DOUB Y N 13 6CB C22 C17 SING Y N 14 6CB C22 F SING N N 15 6CB C3 C6 SING N N 16 6CB C17 C13 SING N N 17 6CB C7 C6 DOUB Y N 18 6CB C7 C8 SING Y N 19 6CB C6 C10 SING Y N 20 6CB C13 N4 DOUB Y N 21 6CB C13 C14 SING Y N 22 6CB N4 C12 SING Y N 23 6CB C8 N2 DOUB Y N 24 6CB C10 N3 SING N N 25 6CB C10 C9 DOUB Y N 26 6CB N3 C11 SING N N 27 6CB C14 C15 DOUB Y N 28 6CB N2 C9 SING Y N 29 6CB C12 C11 SING N N 30 6CB C12 C16 DOUB Y N 31 6CB C11 O DOUB N N 32 6CB C15 C16 SING Y N 33 6CB C16 N5 SING N N 34 6CB C2 H3 SING N N 35 6CB C14 H11 SING N N 36 6CB C15 H12 SING N N 37 6CB C18 H15 SING N N 38 6CB C19 H16 SING N N 39 6CB C20 H17 SING N N 40 6CB C21 H18 SING N N 41 6CB N5 H13 SING N N 42 6CB N5 H14 SING N N 43 6CB N3 H10 SING N N 44 6CB C9 H9 SING N N 45 6CB C8 H8 SING N N 46 6CB C7 H7 SING N N 47 6CB C4 H4 SING N N 48 6CB N H6 SING N N 49 6CB N H5 SING N N 50 6CB C H1 SING N N 51 6CB C H SING N N 52 6CB C H2 SING N N 53 # 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 6CB SMILES ACDLabs 12.01 "c4(cc(c3c(NC(=O)c1c(ccc(n1)c2ccccc2F)N)cncc3)cc(N)n4)C" 6CB InChI InChI 1.03 "InChI=1S/C23H19FN6O/c1-13-10-14(11-21(26)28-13)15-8-9-27-12-20(15)30-23(31)22-18(25)6-7-19(29-22)16-4-2-3-5-17(16)24/h2-12H,25H2,1H3,(H2,26,28)(H,30,31)" 6CB InChIKey InChI 1.03 KZHXQFLEOUMPQC-UHFFFAOYSA-N 6CB SMILES_CANONICAL CACTVS 3.385 "Cc1cc(cc(N)n1)c2ccncc2NC(=O)c3nc(ccc3N)c4ccccc4F" 6CB SMILES CACTVS 3.385 "Cc1cc(cc(N)n1)c2ccncc2NC(=O)c3nc(ccc3N)c4ccccc4F" 6CB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cc(cc(n1)N)c2ccncc2NC(=O)c3c(ccc(n3)c4ccccc4F)N" 6CB SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cc(cc(n1)N)c2ccncc2NC(=O)c3c(ccc(n3)c4ccccc4F)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 6CB "SYSTEMATIC NAME" ACDLabs 12.01 "3-amino-N-(2'-amino-6'-methyl[4,4'-bipyridin]-3-yl)-6-(2-fluorophenyl)pyridine-2-carboxamide" 6CB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-azanyl-~{N}-[4-(2-azanyl-6-methyl-pyridin-4-yl)pyridin-3-yl]-6-(2-fluorophenyl)pyridine-2-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 6CB "Create component" 2016-03-09 RCSB 6CB "Initial release" 2016-04-06 RCSB #