data_BYJ # _chem_comp.id BYJ _chem_comp.name "4-methyl-6-(2-{3-[3-(methylamino)propyl]phenyl}ethyl)pyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H25 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-05 _chem_comp.pdbx_modified_date 2018-07-06 _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 283.411 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BYJ _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 6AUY _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 BYJ N02 N1 N 0 1 N N N 116.553 242.302 359.572 4.576 -2.289 -1.978 N02 BYJ 1 BYJ C02 C1 C 0 1 Y N N 117.117 243.344 360.225 4.353 -1.446 -0.896 C02 BYJ 2 BYJ C03 C2 C 0 1 Y N N 116.401 244.055 361.192 5.409 -1.110 -0.055 C03 BYJ 3 BYJ C04 C3 C 0 1 Y N N 117.033 245.113 361.840 5.174 -0.271 1.019 C04 BYJ 4 BYJ C05 C4 C 0 1 Y N N 118.354 245.423 361.519 3.885 0.207 1.216 C05 BYJ 5 BYJ C07 C5 C 0 1 N N N 116.288 245.913 362.882 6.290 0.117 1.953 C07 BYJ 6 BYJ N01 N2 N 0 1 Y N N 118.393 243.674 359.930 3.139 -0.965 -0.677 N01 BYJ 7 BYJ C06 C6 C 0 1 Y N N 119.031 244.688 360.532 2.884 -0.167 0.342 C06 BYJ 8 BYJ C08 C7 C 0 1 N N N 120.484 244.961 360.187 1.485 0.353 0.547 C08 BYJ 9 BYJ C09 C8 C 0 1 N N N 120.715 245.607 358.832 1.009 1.054 -0.727 C09 BYJ 10 BYJ C11 C9 C 0 1 Y N N 120.650 247.104 358.995 -0.390 1.575 -0.522 C11 BYJ 11 BYJ C16 C10 C 0 1 Y N N 121.803 247.890 358.893 -1.476 0.776 -0.826 C16 BYJ 12 BYJ C12 C11 C 0 1 Y N N 119.415 247.681 359.262 -0.588 2.849 -0.023 C12 BYJ 13 BYJ C13 C12 C 0 1 Y N N 119.331 249.053 359.440 -1.871 3.326 0.165 C13 BYJ 14 BYJ C14 C13 C 0 1 Y N N 120.478 249.838 359.344 -2.957 2.529 -0.146 C14 BYJ 15 BYJ C15 C14 C 0 1 Y N N 121.712 249.270 359.061 -2.760 1.253 -0.638 C15 BYJ 16 BYJ C17 C15 C 0 1 N N N 122.933 250.159 358.965 -3.944 0.382 -0.971 C17 BYJ 17 BYJ C18 C16 C 0 1 N N N 122.792 251.347 359.917 -4.341 -0.432 0.262 C18 BYJ 18 BYJ C19 C17 C 0 1 N N N 123.572 252.567 359.427 -5.543 -1.316 -0.076 C19 BYJ 19 BYJ N20 N3 N 0 1 N N N 124.945 252.204 359.025 -5.924 -2.098 1.108 N20 BYJ 20 BYJ C21 C18 C 0 1 N N N 125.436 253.206 358.062 -7.077 -2.961 0.821 C21 BYJ 21 BYJ H1 H1 H 0 1 N N N 117.214 241.913 358.930 5.464 -2.640 -2.145 H1 BYJ 22 BYJ H2 H2 H 0 1 N N N 116.280 241.603 360.233 3.842 -2.529 -2.565 H2 BYJ 23 BYJ H3 H3 H 0 1 N N N 115.382 243.790 361.431 6.400 -1.500 -0.237 H3 BYJ 24 BYJ H4 H4 H 0 1 N N N 118.858 246.230 362.030 3.667 0.864 2.045 H4 BYJ 25 BYJ H5 H5 H 0 1 N N N 116.439 245.457 363.872 6.771 1.025 1.588 H5 BYJ 26 BYJ H6 H6 H 0 1 N N N 116.668 246.945 362.892 5.885 0.296 2.949 H6 BYJ 27 BYJ H7 H7 H 0 1 N N N 115.215 245.919 362.641 7.023 -0.689 1.999 H7 BYJ 28 BYJ H8 H8 H 0 1 N N N 121.024 244.003 360.204 0.817 -0.478 0.775 H8 BYJ 29 BYJ H9 H9 H 0 1 N N N 120.897 245.628 360.957 1.478 1.062 1.376 H9 BYJ 30 BYJ H10 H10 H 0 1 N N N 119.938 245.277 358.127 1.676 1.886 -0.955 H10 BYJ 31 BYJ H11 H11 H 0 1 N N N 121.705 245.319 358.448 1.016 0.346 -1.556 H11 BYJ 32 BYJ H12 H12 H 0 1 N N N 122.758 247.430 358.685 -1.322 -0.221 -1.212 H12 BYJ 33 BYJ H13 H13 H 0 1 N N N 118.529 247.067 359.330 0.261 3.472 0.219 H13 BYJ 34 BYJ H14 H14 H 0 1 N N N 118.377 249.513 359.653 -2.026 4.322 0.554 H14 BYJ 35 BYJ H15 H15 H 0 1 N N N 120.406 250.905 359.492 -3.960 2.902 0.002 H15 BYJ 36 BYJ H16 H16 H 0 1 N N N 123.828 249.579 359.236 -4.781 1.009 -1.277 H16 BYJ 37 BYJ H17 H17 H 0 1 N N N 123.034 250.529 357.934 -3.680 -0.294 -1.784 H17 BYJ 38 BYJ H18 H18 H 0 1 N N N 121.728 251.614 359.997 -3.503 -1.059 0.568 H18 BYJ 39 BYJ H19 H19 H 0 1 N N N 123.172 251.056 360.907 -4.604 0.245 1.075 H19 BYJ 40 BYJ H20 H20 H 0 1 N N N 123.621 253.309 360.237 -6.380 -0.689 -0.382 H20 BYJ 41 BYJ H21 H21 H 0 1 N N N 123.049 253.002 358.562 -5.279 -1.993 -0.888 H21 BYJ 42 BYJ H22 H22 H 0 1 N N N 124.943 251.300 358.598 -6.110 -1.495 1.895 H22 BYJ 43 BYJ H24 H24 H 0 1 N N N 126.460 252.948 357.753 -6.824 -3.649 0.014 H24 BYJ 44 BYJ H25 H25 H 0 1 N N N 124.779 253.219 357.180 -7.338 -3.528 1.714 H25 BYJ 45 BYJ H26 H26 H 0 1 N N N 125.435 254.199 358.534 -7.925 -2.345 0.521 H26 BYJ 46 # 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 BYJ C21 N20 SING N N 1 BYJ C09 C11 SING N N 2 BYJ C09 C08 SING N N 3 BYJ C16 C11 DOUB Y N 4 BYJ C16 C15 SING Y N 5 BYJ C17 C15 SING N N 6 BYJ C17 C18 SING N N 7 BYJ C11 C12 SING Y N 8 BYJ N20 C19 SING N N 9 BYJ C15 C14 DOUB Y N 10 BYJ C12 C13 DOUB Y N 11 BYJ C14 C13 SING Y N 12 BYJ C19 C18 SING N N 13 BYJ N02 C02 SING N N 14 BYJ N01 C02 DOUB Y N 15 BYJ N01 C06 SING Y N 16 BYJ C08 C06 SING N N 17 BYJ C02 C03 SING Y N 18 BYJ C06 C05 DOUB Y N 19 BYJ C03 C04 DOUB Y N 20 BYJ C05 C04 SING Y N 21 BYJ C04 C07 SING N N 22 BYJ N02 H1 SING N N 23 BYJ N02 H2 SING N N 24 BYJ C03 H3 SING N N 25 BYJ C05 H4 SING N N 26 BYJ C07 H5 SING N N 27 BYJ C07 H6 SING N N 28 BYJ C07 H7 SING N N 29 BYJ C08 H8 SING N N 30 BYJ C08 H9 SING N N 31 BYJ C09 H10 SING N N 32 BYJ C09 H11 SING N N 33 BYJ C16 H12 SING N N 34 BYJ C12 H13 SING N N 35 BYJ C13 H14 SING N N 36 BYJ C14 H15 SING N N 37 BYJ C17 H16 SING N N 38 BYJ C17 H17 SING N N 39 BYJ C18 H18 SING N N 40 BYJ C18 H19 SING N N 41 BYJ C19 H20 SING N N 42 BYJ C19 H21 SING N N 43 BYJ N20 H22 SING N N 44 BYJ C21 H24 SING N N 45 BYJ C21 H25 SING N N 46 BYJ C21 H26 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 BYJ SMILES ACDLabs 12.01 "Nc1cc(C)cc(n1)CCc2cccc(c2)CCCNC" BYJ InChI InChI 1.03 "InChI=1S/C18H25N3/c1-14-11-17(21-18(19)12-14)9-8-16-6-3-5-15(13-16)7-4-10-20-2/h3,5-6,11-13,20H,4,7-10H2,1-2H3,(H2,19,21)" BYJ InChIKey InChI 1.03 CUTMJYPBBFYFJH-UHFFFAOYSA-N BYJ SMILES_CANONICAL CACTVS 3.385 "CNCCCc1cccc(CCc2cc(C)cc(N)n2)c1" BYJ SMILES CACTVS 3.385 "CNCCCc1cccc(CCc2cc(C)cc(N)n2)c1" BYJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cccc(c2)CCCNC" BYJ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cccc(c2)CCCNC" # 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 BYJ "SYSTEMATIC NAME" ACDLabs 12.01 "4-methyl-6-(2-{3-[3-(methylamino)propyl]phenyl}ethyl)pyridin-2-amine" BYJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-methyl-6-[2-[3-[3-(methylamino)propyl]phenyl]ethyl]pyridin-2-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 BYJ "Create component" 2017-09-05 RCSB BYJ "Initial release" 2018-07-11 RCSB #