data_N56 # _chem_comp.id N56 _chem_comp.name "(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichlorophenyl)methyl]piperidin-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 Cl3 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-04 _chem_comp.pdbx_modified_date 2017-01-20 _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 410.728 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N56 _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 5J58 _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 N56 CL2 CL1 CL 0 0 N N N 128.370 123.678 -7.207 -6.316 -0.775 -2.189 CL2 N56 1 N56 C16 C1 C 0 1 Y N N 127.490 122.175 -7.252 -5.408 -0.008 -0.924 C16 N56 2 N56 C17 C2 C 0 1 Y N N 126.112 122.207 -7.200 -5.557 1.347 -0.689 C17 N56 3 N56 C C3 C 0 1 Y N N 125.447 120.999 -7.237 -4.834 1.957 0.320 C N56 4 N56 CL CL2 CL 0 0 N N N 123.706 120.992 -7.174 -5.021 3.657 0.616 CL N56 5 N56 C15 C4 C 0 1 Y N N 128.192 120.992 -7.338 -4.539 -0.753 -0.146 C15 N56 6 N56 C2 C5 C 0 1 Y N N 127.505 119.785 -7.374 -3.817 -0.143 0.862 C2 N56 7 N56 C1 C6 C 0 1 Y N N 126.117 119.797 -7.323 -3.961 1.212 1.093 C1 N56 8 N56 C3 C7 C 0 1 N N N 128.256 118.480 -7.468 -2.871 -0.955 1.708 C3 N56 9 N56 N N1 N 0 1 N N N 128.327 117.983 -8.847 -1.539 -0.957 1.090 N N56 10 N56 C4 C8 C 0 1 N N S 129.446 118.552 -9.621 -0.588 -1.741 1.890 C4 N56 11 N56 C8 C9 C 0 1 N N N 129.442 117.860 -10.973 0.836 -1.251 1.617 C8 N56 12 N56 N1 N2 N 0 1 N N N 130.552 118.343 -11.795 1.153 -1.431 0.194 N1 N56 13 N56 C7 C10 C 0 1 N N N 131.858 118.077 -11.187 1.102 -2.848 -0.186 C7 N56 14 N56 C6 C11 C 0 1 N N N 131.940 118.706 -9.815 -0.314 -3.386 0.033 C6 N56 15 N56 C5 C12 C 0 1 N N N 130.772 118.258 -8.945 -0.696 -3.220 1.507 C5 N56 16 N56 C9 C13 C 0 1 Y N N 130.383 119.419 -12.597 2.378 -0.881 -0.112 C9 N56 17 N56 N4 N3 N 0 1 Y N N 129.192 120.039 -12.795 2.950 -0.882 -1.351 N4 N56 18 N56 C14 C14 C 0 1 Y N N 129.422 121.086 -13.670 4.169 -0.236 -1.237 C14 N56 19 N56 C10 C15 C 0 1 Y N N 130.768 121.042 -13.960 4.292 0.143 0.112 C10 N56 20 N56 N2 N4 N 0 1 Y N N 131.348 119.994 -13.280 3.166 -0.274 0.743 N2 N56 21 N56 C13 C16 C 0 1 Y N N 128.611 122.060 -14.238 5.187 0.072 -2.127 C13 N56 22 N56 C12 C17 C 0 1 Y N N 129.200 122.972 -15.095 6.297 0.748 -1.646 C12 N56 23 N56 C11 C18 C 0 1 Y N N 130.559 122.843 -15.322 6.357 1.093 -0.306 C11 N56 24 N56 N3 N5 N 0 1 Y N N 131.352 121.920 -14.791 5.379 0.792 0.524 N3 N56 25 N56 CL1 CL3 CL 0 0 N N N 131.343 123.967 -16.393 7.749 1.939 0.293 CL1 N56 26 N56 H1 H1 H 0 1 N N N 125.575 123.141 -7.133 -6.238 1.928 -1.293 H1 N56 27 N56 H2 H2 H 0 1 N N N 129.271 121.003 -7.377 -4.426 -1.812 -0.327 H2 N56 28 N56 H3 H3 H 0 1 N N N 125.565 118.869 -7.351 -3.396 1.689 1.880 H3 N56 29 N56 H4 H4 H 0 1 N N N 127.744 117.730 -6.847 -2.809 -0.518 2.705 H4 N56 30 N56 H5 H5 H 0 1 N N N 129.279 118.631 -7.092 -3.238 -1.979 1.783 H5 N56 31 N56 H6 H6 H 0 1 N N N 127.472 118.214 -9.311 -1.204 -0.016 0.950 H6 N56 32 N56 H8 H8 H 0 1 N N N 129.319 119.637 -9.750 -0.818 -1.622 2.948 H8 N56 33 N56 H9 H9 H 0 1 N N N 128.492 118.071 -11.486 0.912 -0.195 1.875 H9 N56 34 N56 H10 H10 H 0 1 N N N 129.545 116.775 -10.825 1.539 -1.824 2.221 H10 N56 35 N56 H11 H11 H 0 1 N N N 132.001 116.990 -11.096 1.372 -2.952 -1.237 H11 N56 36 N56 H12 H12 H 0 1 N N N 132.648 118.498 -11.826 1.804 -3.414 0.427 H12 N56 37 N56 H13 H13 H 0 1 N N N 132.883 118.405 -9.336 -1.015 -2.831 -0.589 H13 N56 38 N56 H14 H14 H 0 1 N N N 131.914 119.801 -9.918 -0.347 -4.443 -0.234 H14 N56 39 N56 H15 H15 H 0 1 N N N 130.852 117.176 -8.765 -0.018 -3.807 2.127 H15 N56 40 N56 H16 H16 H 0 1 N N N 130.813 118.793 -7.985 -1.719 -3.562 1.659 H16 N56 41 N56 H17 H17 H 0 1 N N N 128.315 119.787 -12.386 2.573 -1.263 -2.159 H17 N56 42 N56 H19 H19 H 0 1 N N N 127.555 122.104 -14.018 5.117 -0.209 -3.168 H19 N56 43 N56 H20 H20 H 0 1 N N N 128.623 123.753 -15.568 7.109 1.003 -2.311 H20 N56 44 # 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 N56 CL1 C11 SING N N 1 N56 C11 C12 DOUB Y N 2 N56 C11 N3 SING Y N 3 N56 C12 C13 SING Y N 4 N56 N3 C10 DOUB Y N 5 N56 C13 C14 DOUB Y N 6 N56 C10 C14 SING Y N 7 N56 C10 N2 SING Y N 8 N56 C14 N4 SING Y N 9 N56 N2 C9 DOUB Y N 10 N56 N4 C9 SING Y N 11 N56 C9 N1 SING N N 12 N56 N1 C7 SING N N 13 N56 N1 C8 SING N N 14 N56 C7 C6 SING N N 15 N56 C8 C4 SING N N 16 N56 C6 C5 SING N N 17 N56 C4 C5 SING N N 18 N56 C4 N SING N N 19 N56 N C3 SING N N 20 N56 C3 C2 SING N N 21 N56 C2 C15 DOUB Y N 22 N56 C2 C1 SING Y N 23 N56 C15 C16 SING Y N 24 N56 C1 C DOUB Y N 25 N56 C16 CL2 SING N N 26 N56 C16 C17 DOUB Y N 27 N56 C C17 SING Y N 28 N56 C CL SING N N 29 N56 C17 H1 SING N N 30 N56 C15 H2 SING N N 31 N56 C1 H3 SING N N 32 N56 C3 H4 SING N N 33 N56 C3 H5 SING N N 34 N56 N H6 SING N N 35 N56 C4 H8 SING N N 36 N56 C8 H9 SING N N 37 N56 C8 H10 SING N N 38 N56 C7 H11 SING N N 39 N56 C7 H12 SING N N 40 N56 C6 H13 SING N N 41 N56 C6 H14 SING N N 42 N56 C5 H15 SING N N 43 N56 C5 H16 SING N N 44 N56 N4 H17 SING N N 45 N56 C13 H19 SING N N 46 N56 C12 H20 SING N N 47 # 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 N56 SMILES ACDLabs 12.01 "Clc1cc(Cl)cc(c1)CNC2CCCN(C2)c3nc4c(n3)nc(cc4)Cl" N56 InChI InChI 1.03 "InChI=1S/C18H18Cl3N5/c19-12-6-11(7-13(20)8-12)9-22-14-2-1-5-26(10-14)18-23-15-3-4-16(21)24-17(15)25-18/h3-4,6-8,14,22H,1-2,5,9-10H2,(H,23,24,25)/t14-/m0/s1" N56 InChIKey InChI 1.03 ALKJREGOUJGYEK-AWEZNQCLSA-N N56 SMILES_CANONICAL CACTVS 3.385 "Clc1cc(Cl)cc(CN[C@H]2CCCN(C2)c3[nH]c4ccc(Cl)nc4n3)c1" N56 SMILES CACTVS 3.385 "Clc1cc(Cl)cc(CN[CH]2CCCN(C2)c3[nH]c4ccc(Cl)nc4n3)c1" N56 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(nc2c1[nH]c(n2)N3CCC[C@@H](C3)NCc4cc(cc(c4)Cl)Cl)Cl" N56 SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(nc2c1[nH]c(n2)N3CCCC(C3)NCc4cc(cc(c4)Cl)Cl)Cl" # 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 N56 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichlorophenyl)methyl]piperidin-3-amine" N56 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(3~{S})-~{N}-[[3,5-bis(chloranyl)phenyl]methyl]-1-(5-chloranyl-1~{H}-imidazo[4,5-b]pyridin-2-yl)piperidin-3-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N56 "Create component" 2016-04-04 RCSB N56 "Initial release" 2017-01-25 RCSB #