data_N93 # _chem_comp.id N93 _chem_comp.name "5-chloro-N-(2-{[(3,5-dichlorophenyl)methyl]amino}ethyl)-N-methyl-3H-imidazo[4,5-b]pyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 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 384.691 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N93 _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 5J59 _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 N93 CL2 CL1 CL 0 0 N N N -45.014 17.847 16.551 6.594 -3.093 -0.024 CL2 N93 1 N93 C14 C1 C 0 1 Y N N -44.196 16.793 15.453 5.979 -1.471 0.043 C14 N93 2 N93 C13 C2 C 0 1 Y N N -42.859 16.945 15.256 6.831 -0.437 0.400 C13 N93 3 N93 C12 C3 C 0 1 Y N N -42.243 16.060 14.401 6.343 0.859 0.454 C12 N93 4 N93 N3 N1 N 0 1 Y N N -44.949 15.870 14.890 4.715 -1.247 -0.252 N3 N93 5 N93 C15 C4 C 0 1 Y N N -44.304 15.035 14.079 4.198 -0.020 -0.214 C15 N93 6 N93 C11 C5 C 0 1 Y N N -43.009 15.067 13.799 5.007 1.072 0.146 C11 N93 7 N93 N2 N2 N 0 1 Y N N -42.690 14.159 12.816 4.195 2.192 0.092 N2 N93 8 N93 N4 N3 N 0 1 Y N N -44.840 14.091 13.261 2.959 0.472 -0.465 N4 N93 9 N93 C10 C6 C 0 1 Y N N -43.831 13.594 12.523 2.954 1.771 -0.286 C10 N93 10 N93 N N4 N 0 1 N N N -44.048 12.648 11.655 1.858 2.588 -0.454 N N93 11 N93 C C7 C 0 1 N N N -45.374 12.089 11.491 1.977 4.030 -0.223 C N93 12 N93 C1 C8 C 0 1 N N N -42.973 12.051 10.865 0.573 2.016 -0.864 C1 N93 13 N93 C2 C9 C 0 1 N N N -42.830 12.573 9.451 -0.230 1.625 0.377 C2 N93 14 N93 N1 N5 N 0 1 N N N -41.678 11.921 8.819 -1.518 1.051 -0.034 N1 N93 15 N93 C3 C10 C 0 1 N N N -41.414 12.342 7.436 -2.319 0.662 1.135 C3 N93 16 N93 C4 C11 C 0 1 Y N N -40.621 13.621 7.301 -3.630 0.079 0.675 C4 N93 17 N93 C9 C12 C 0 1 Y N N -41.298 14.818 7.169 -4.723 0.903 0.482 C9 N93 18 N93 C8 C13 C 0 1 Y N N -40.593 15.987 7.072 -5.926 0.369 0.055 C8 N93 19 N93 CL1 CL2 CL 0 0 N N N -41.458 17.462 6.937 -7.298 1.404 -0.186 CL1 N93 20 N93 C7 C14 C 0 1 Y N N -39.223 16.027 7.084 -6.034 -0.989 -0.181 C7 N93 21 N93 C6 C15 C 0 1 Y N N -38.562 14.834 7.190 -4.939 -1.814 0.011 C6 N93 22 N93 CL CL3 CL 0 0 N N N -36.823 14.843 7.116 -5.074 -3.519 -0.285 CL N93 23 N93 C5 C16 C 0 1 Y N N -39.230 13.634 7.309 -3.738 -1.278 0.439 C5 N93 24 N93 H1 H1 H 0 1 N N N -42.303 17.728 15.750 7.865 -0.639 0.633 H1 N93 25 N93 H2 H2 H 0 1 N N N -41.184 16.135 14.201 6.986 1.682 0.729 H2 N93 26 N93 H3 H3 H 0 1 N N N -41.792 13.974 12.417 4.459 3.105 0.287 H3 N93 27 N93 H5 H5 H 0 1 N N N -46.082 12.627 12.139 2.261 4.525 -1.153 H5 N93 28 N93 H6 H6 H 0 1 N N N -45.687 12.191 10.441 1.021 4.423 0.120 H6 N93 29 N93 H7 H7 H 0 1 N N N -45.360 11.025 11.768 2.740 4.215 0.534 H7 N93 30 N93 H8 H8 H 0 1 N N N -43.156 10.968 10.809 0.015 2.753 -1.441 H8 N93 31 N93 H9 H9 H 0 1 N N N -42.025 12.235 11.391 0.749 1.132 -1.477 H9 N93 32 N93 H10 H10 H 0 1 N N N -42.672 13.661 9.473 0.328 0.887 0.954 H10 N93 33 N93 H11 H11 H 0 1 N N N -43.742 12.346 8.880 -0.405 2.509 0.990 H11 N93 34 N93 H12 H12 H 0 1 N N N -41.841 10.934 8.818 -1.383 0.268 -0.656 H12 N93 35 N93 H14 H14 H 0 1 N N N -42.381 12.485 6.932 -1.775 -0.081 1.717 H14 N93 36 N93 H15 H15 H 0 1 N N N -40.854 11.538 6.935 -2.509 1.540 1.753 H15 N93 37 N93 H16 H16 H 0 1 N N N -42.378 14.831 7.143 -4.639 1.964 0.667 H16 N93 38 N93 H17 H17 H 0 1 N N N -38.687 16.962 7.013 -6.972 -1.407 -0.514 H17 N93 39 N93 H18 H18 H 0 1 N N N -38.678 12.711 7.408 -2.882 -1.921 0.585 H18 N93 40 # 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 N93 CL1 C8 SING N N 1 N93 C8 C7 DOUB Y N 2 N93 C8 C9 SING Y N 3 N93 C7 C6 SING Y N 4 N93 CL C6 SING N N 5 N93 C9 C4 DOUB Y N 6 N93 C6 C5 DOUB Y N 7 N93 C4 C5 SING Y N 8 N93 C4 C3 SING N N 9 N93 C3 N1 SING N N 10 N93 N1 C2 SING N N 11 N93 C2 C1 SING N N 12 N93 C1 N SING N N 13 N93 C N SING N N 14 N93 N C10 SING N N 15 N93 C10 N2 SING Y N 16 N93 C10 N4 DOUB Y N 17 N93 N2 C11 SING Y N 18 N93 N4 C15 SING Y N 19 N93 C11 C15 DOUB Y N 20 N93 C11 C12 SING Y N 21 N93 C15 N3 SING Y N 22 N93 C12 C13 DOUB Y N 23 N93 N3 C14 DOUB Y N 24 N93 C13 C14 SING Y N 25 N93 C14 CL2 SING N N 26 N93 C13 H1 SING N N 27 N93 C12 H2 SING N N 28 N93 N2 H3 SING N N 29 N93 C H5 SING N N 30 N93 C H6 SING N N 31 N93 C H7 SING N N 32 N93 C1 H8 SING N N 33 N93 C1 H9 SING N N 34 N93 C2 H10 SING N N 35 N93 C2 H11 SING N N 36 N93 N1 H12 SING N N 37 N93 C3 H14 SING N N 38 N93 C3 H15 SING N N 39 N93 C9 H16 SING N N 40 N93 C7 H17 SING N N 41 N93 C5 H18 SING N N 42 # 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 N93 SMILES ACDLabs 12.01 "Clc1ccc2c(n1)nc(n2)N(C)CCNCc3cc(cc(c3)Cl)Cl" N93 InChI InChI 1.03 "InChI=1S/C16H16Cl3N5/c1-24(16-21-13-2-3-14(19)22-15(13)23-16)5-4-20-9-10-6-11(17)8-12(18)7-10/h2-3,6-8,20H,4-5,9H2,1H3,(H,21,22,23)" N93 InChIKey InChI 1.03 RQBUPIVTKWJGSG-UHFFFAOYSA-N N93 SMILES_CANONICAL CACTVS 3.385 "CN(CCNCc1cc(Cl)cc(Cl)c1)c2[nH]c3ccc(Cl)nc3n2" N93 SMILES CACTVS 3.385 "CN(CCNCc1cc(Cl)cc(Cl)c1)c2[nH]c3ccc(Cl)nc3n2" N93 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN(CCNCc1cc(cc(c1)Cl)Cl)c2[nH]c3ccc(nc3n2)Cl" N93 SMILES "OpenEye OEToolkits" 2.0.4 "CN(CCNCc1cc(cc(c1)Cl)Cl)c2[nH]c3ccc(nc3n2)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 N93 "SYSTEMATIC NAME" ACDLabs 12.01 "N~1~-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N~2~-[(3,5-dichlorophenyl)methyl]-N~1~-methylethane-1,2-diamine" N93 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[[3,5-bis(chloranyl)phenyl]methyl]-~{N}'-(5-chloranyl-1~{H}-imidazo[4,5-b]pyridin-2-yl)-~{N}'-methyl-ethane-1,2-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N93 "Create component" 2016-04-04 RCSB N93 "Initial release" 2017-01-25 RCSB #