data_AFU # _chem_comp.id AFU _chem_comp.name "2-amino-5-[3-(piperazin-1-yl)phenyl]-N-(pyridin-4-yl)pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-01 _chem_comp.pdbx_modified_date 2019-06-21 _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 374.439 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AFU _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 6ILZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 AFU CAA C1 C 0 1 Y N N 65.251 -0.150 59.989 7.365 -0.535 -0.301 CAA AFU 1 AFU CAC C2 C 0 1 Y N N 67.194 0.941 60.908 6.670 -2.492 0.705 CAC AFU 2 AFU CAD C3 C 0 1 Y N N 66.376 1.592 61.824 5.344 -2.131 0.589 CAD AFU 3 AFU CAE C4 C 0 1 Y N N 64.990 1.429 61.797 5.024 -0.907 0.003 CAE AFU 4 AFU CAF C5 C 0 1 Y N N 64.449 0.496 60.922 6.065 -0.101 -0.455 CAF AFU 5 AFU CAH C6 C 0 1 N N N 64.558 2.868 63.608 3.369 0.797 -0.016 CAH AFU 6 AFU CAI C7 C 0 1 Y N N 63.529 3.251 64.436 1.955 1.210 -0.062 CAI AFU 7 AFU CAK C8 C 0 1 Y N N 63.799 4.150 65.450 1.609 2.573 -0.065 CAK AFU 8 AFU CAM C9 C 0 1 Y N N 61.590 3.964 66.228 -0.644 2.069 -0.147 CAM AFU 9 AFU CAN C10 C 0 1 Y N N 61.289 3.106 65.179 -0.385 0.699 -0.152 CAN AFU 10 AFU CAO C11 C 0 1 Y N N 62.278 2.678 64.307 0.937 0.255 -0.109 CAO AFU 11 AFU CAQ C12 C 0 1 Y N N 60.067 2.493 65.108 -1.503 -0.276 -0.197 CAQ AFU 12 AFU CAR C13 C 0 1 Y N N 59.278 2.427 66.244 -1.237 -1.644 -0.202 CAR AFU 13 AFU CAS C14 C 0 1 Y N N 58.075 1.728 66.212 -2.278 -2.550 -0.244 CAS AFU 14 AFU CAT C15 C 0 1 Y N N 57.697 1.038 65.066 -3.586 -2.105 -0.280 CAT AFU 15 AFU CAU C16 C 0 1 Y N N 58.515 1.112 63.947 -3.860 -0.742 -0.275 CAU AFU 16 AFU CAV C17 C 0 1 Y N N 59.733 1.766 63.989 -2.820 0.174 -0.229 CAV AFU 17 AFU CAX C18 C 0 1 N N N 59.093 0.529 61.671 -6.120 -1.427 -0.355 CAX AFU 18 AFU CAY C19 C 0 1 N N N 58.259 0.386 60.424 -7.551 -0.897 -0.469 CAY AFU 19 AFU CBA C20 C 0 1 N N N 56.657 -0.887 61.577 -6.904 1.107 0.726 CBA AFU 20 AFU CBB C21 C 0 1 N N N 57.442 -0.780 62.860 -5.473 0.576 0.840 CBB AFU 21 AFU NAB N1 N 0 1 Y N N 66.631 0.058 59.977 7.628 -1.698 0.264 NAB AFU 22 AFU NAG N2 N 0 1 N N N 64.165 1.953 62.704 3.695 -0.505 -0.134 NAG AFU 23 AFU NAL N3 N 0 1 Y N N 62.860 4.529 66.321 0.338 2.946 -0.107 NAL AFU 24 AFU NAP N4 N 0 1 N N N 65.036 4.628 65.492 2.602 3.533 -0.023 NAP AFU 25 AFU NAW N5 N 0 1 N N N 58.230 0.448 62.842 -5.183 -0.296 -0.307 NAW AFU 26 AFU NAZ N6 N 0 1 N N N 57.530 -0.903 60.378 -7.841 -0.025 0.678 NAZ AFU 27 AFU OAJ O1 O 0 1 N N N 65.651 3.423 63.716 4.242 1.631 0.129 OAJ AFU 28 AFU H1 H1 H 0 1 N N N 64.803 -0.818 59.268 8.179 0.083 -0.653 H1 AFU 29 AFU H2 H2 H 0 1 N N N 68.260 1.115 60.914 6.928 -3.438 1.158 H2 AFU 30 AFU H3 H3 H 0 1 N N N 66.820 2.235 62.569 4.565 -2.787 0.947 H3 AFU 31 AFU H4 H4 H 0 1 N N N 63.394 0.270 60.967 5.857 0.850 -0.922 H4 AFU 32 AFU H5 H5 H 0 1 N N N 60.841 4.193 66.971 -1.666 2.417 -0.181 H5 AFU 33 AFU H6 H6 H 0 1 N N N 62.079 1.927 63.557 1.167 -0.801 -0.113 H6 AFU 34 AFU H7 H7 H 0 1 N N N 59.595 2.917 67.153 -0.216 -1.996 -0.173 H7 AFU 35 AFU H8 H8 H 0 1 N N N 57.433 1.722 67.080 -2.070 -3.609 -0.248 H8 AFU 36 AFU H9 H9 H 0 1 N N N 56.787 0.457 65.047 -4.397 -2.817 -0.313 H9 AFU 37 AFU H10 H10 H 0 1 N N N 60.414 1.707 63.153 -3.031 1.233 -0.224 H10 AFU 38 AFU H11 H11 H 0 1 N N N 59.839 -0.279 61.708 -6.023 -2.018 0.556 H11 AFU 39 AFU H12 H12 H 0 1 N N N 59.606 1.502 61.660 -5.893 -2.051 -1.219 H12 AFU 40 AFU H13 H13 H 0 1 N N N 58.920 0.450 59.547 -7.656 -0.329 -1.393 H13 AFU 41 AFU H14 H14 H 0 1 N N N 57.528 1.207 60.392 -8.250 -1.734 -0.475 H14 AFU 42 AFU H15 H15 H 0 1 N N N 55.976 -0.026 61.507 -7.131 1.730 1.590 H15 AFU 43 AFU H16 H16 H 0 1 N N N 56.070 -1.817 61.599 -7.001 1.698 -0.185 H16 AFU 44 AFU H17 H17 H 0 1 N N N 56.749 -0.760 63.714 -4.774 1.413 0.846 H17 AFU 45 AFU H18 H18 H 0 1 N N N 58.114 -1.646 62.953 -5.368 0.009 1.764 H18 AFU 46 AFU H19 H19 H 0 1 N N N 63.211 1.652 62.712 3.006 -1.163 -0.314 H19 AFU 47 AFU H20 H20 H 0 1 N N N 65.117 5.278 66.248 3.529 3.267 0.086 H20 AFU 48 AFU H21 H21 H 0 1 N N N 65.680 3.875 65.629 2.374 4.472 -0.104 H21 AFU 49 AFU H22 H22 H 0 1 N N N 56.982 -0.968 59.544 -8.796 0.298 0.655 H22 AFU 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 AFU NAB CAA DOUB Y N 1 AFU NAB CAC SING Y N 2 AFU CAA CAF SING Y N 3 AFU NAZ CAY SING N N 4 AFU NAZ CBA SING N N 5 AFU CAY CAX SING N N 6 AFU CAC CAD DOUB Y N 7 AFU CAF CAE DOUB Y N 8 AFU CBA CBB SING N N 9 AFU CAX NAW SING N N 10 AFU CAE CAD SING Y N 11 AFU CAE NAG SING N N 12 AFU NAG CAH SING N N 13 AFU NAW CBB SING N N 14 AFU NAW CAU SING N N 15 AFU CAH OAJ DOUB N N 16 AFU CAH CAI SING N N 17 AFU CAU CAV DOUB Y N 18 AFU CAU CAT SING Y N 19 AFU CAV CAQ SING Y N 20 AFU CAO CAI DOUB Y N 21 AFU CAO CAN SING Y N 22 AFU CAI CAK SING Y N 23 AFU CAT CAS DOUB Y N 24 AFU CAQ CAN SING N N 25 AFU CAQ CAR DOUB Y N 26 AFU CAN CAM DOUB Y N 27 AFU CAK NAP SING N N 28 AFU CAK NAL DOUB Y N 29 AFU CAS CAR SING Y N 30 AFU CAM NAL SING Y N 31 AFU CAA H1 SING N N 32 AFU CAC H2 SING N N 33 AFU CAD H3 SING N N 34 AFU CAF H4 SING N N 35 AFU CAM H5 SING N N 36 AFU CAO H6 SING N N 37 AFU CAR H7 SING N N 38 AFU CAS H8 SING N N 39 AFU CAT H9 SING N N 40 AFU CAV H10 SING N N 41 AFU CAX H11 SING N N 42 AFU CAX H12 SING N N 43 AFU CAY H13 SING N N 44 AFU CAY H14 SING N N 45 AFU CBA H15 SING N N 46 AFU CBA H16 SING N N 47 AFU CBB H17 SING N N 48 AFU CBB H18 SING N N 49 AFU NAG H19 SING N N 50 AFU NAP H20 SING N N 51 AFU NAP H21 SING N N 52 AFU NAZ H22 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 AFU SMILES ACDLabs 12.01 "c1cc(ccn1)NC(=O)c2c(N)ncc(c2)c3cccc(c3)N4CCNCC4" AFU InChI InChI 1.03 "InChI=1S/C21H22N6O/c22-20-19(21(28)26-17-4-6-23-7-5-17)13-16(14-25-20)15-2-1-3-18(12-15)27-10-8-24-9-11-27/h1-7,12-14,24H,8-11H2,(H2,22,25)(H,23,26,28)" AFU InChIKey InChI 1.03 YDMJAALVMGFGRY-UHFFFAOYSA-N AFU SMILES_CANONICAL CACTVS 3.385 "Nc1ncc(cc1C(=O)Nc2ccncc2)c3cccc(c3)N4CCNCC4" AFU SMILES CACTVS 3.385 "Nc1ncc(cc1C(=O)Nc2ccncc2)c3cccc(c3)N4CCNCC4" AFU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)N2CCNCC2)c3cc(c(nc3)N)C(=O)Nc4ccncc4" AFU SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)N2CCNCC2)c3cc(c(nc3)N)C(=O)Nc4ccncc4" # # 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 AFU "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-5-[3-(piperazin-1-yl)phenyl]-N-(pyridin-4-yl)pyridine-3-carboxamide" AFU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-azanyl-5-(3-piperazin-1-ylphenyl)-~{N}-pyridin-4-yl-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 AFU "Create component" 2018-11-01 PDBJ AFU "Initial release" 2019-06-26 RCSB ##