data_BYV # _chem_comp.id BYV _chem_comp.name "3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-[3-(methylamino)propyl]benzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H24 N4" _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 308.421 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BYV _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 6AV0 _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 BYV N17 N1 N 0 1 N N N 111.016 238.867 325.206 2.258 -5.179 -0.636 N17 BYV 1 BYV C17 C1 C 0 1 N N N 111.432 239.950 325.235 2.050 -4.078 -0.446 C17 BYV 2 BYV C13 C2 C 0 1 Y N N 111.914 241.143 325.196 1.789 -2.690 -0.207 C13 BYV 3 BYV C14 C3 C 0 1 Y N N 111.098 242.200 325.566 2.792 -1.866 0.306 C14 BYV 4 BYV C15 C4 C 0 1 Y N N 111.589 243.498 325.499 2.534 -0.530 0.534 C15 BYV 5 BYV C18 C5 C 0 1 N N N 110.707 244.653 325.920 3.615 0.361 1.089 C18 BYV 6 BYV C19 C6 C 0 1 N N N 109.489 244.114 326.660 4.412 0.975 -0.065 C19 BYV 7 BYV C20 C7 C 0 1 N N N 108.882 245.166 327.586 5.510 1.879 0.498 C20 BYV 8 BYV N21 N2 N 0 1 N N N 109.778 245.382 328.737 6.274 2.468 -0.609 N21 BYV 9 BYV C22 C8 C 0 1 N N N 109.248 246.460 329.585 7.340 3.345 -0.105 C22 BYV 10 BYV C12 C9 C 0 1 Y N N 113.210 241.389 324.736 0.532 -2.154 -0.493 C12 BYV 11 BYV C11 C10 C 0 1 Y N N 113.714 242.688 324.674 0.287 -0.817 -0.261 C11 BYV 12 BYV C16 C11 C 0 1 Y N N 112.890 243.738 325.054 1.284 -0.007 0.254 C16 BYV 13 BYV C09 C12 C 0 1 N N N 115.128 242.947 324.183 -1.069 -0.236 -0.568 C09 BYV 14 BYV C08 C13 C 0 1 N N N 115.837 244.104 324.904 -1.966 -0.352 0.667 C08 BYV 15 BYV C06 C14 C 0 1 Y N N 117.235 244.143 324.326 -3.322 0.228 0.359 C06 BYV 16 BYV N01 N3 N 0 1 Y N N 118.179 243.295 324.782 -3.414 1.465 -0.091 N01 BYV 17 BYV C02 C15 C 0 1 Y N N 119.427 243.277 324.271 -4.584 2.016 -0.375 C02 BYV 18 BYV N02 N4 N 0 1 N N N 120.328 242.396 324.780 -4.635 3.322 -0.848 N02 BYV 19 BYV C03 C16 C 0 1 Y N N 119.769 244.151 323.245 -5.764 1.298 -0.204 C03 BYV 20 BYV C04 C17 C 0 1 Y N N 118.810 245.028 322.757 -5.699 -0.001 0.267 C04 BYV 21 BYV C05 C18 C 0 1 Y N N 117.539 245.023 323.297 -4.451 -0.543 0.547 C05 BYV 22 BYV C07 C19 C 0 1 N N N 119.124 245.988 321.636 -6.953 -0.812 0.466 C07 BYV 23 BYV H1 H1 H 0 1 N N N 110.089 242.016 325.904 3.768 -2.273 0.525 H1 BYV 24 BYV H2 H2 H 0 1 N N N 111.272 245.324 326.583 3.162 1.156 1.681 H2 BYV 25 BYV H3 H3 H 0 1 N N N 110.379 245.209 325.029 4.282 -0.227 1.719 H3 BYV 26 BYV H4 H4 H 0 1 N N N 108.731 243.807 325.924 4.864 0.179 -0.657 H4 BYV 27 BYV H5 H5 H 0 1 N N N 109.792 243.243 327.260 3.744 1.562 -0.695 H5 BYV 28 BYV H6 H6 H 0 1 N N N 108.757 246.110 327.036 5.057 2.674 1.090 H6 BYV 29 BYV H7 H7 H 0 1 N N N 107.902 244.818 327.944 6.177 1.291 1.129 H7 BYV 30 BYV H8 H8 H 0 1 N N N 109.841 244.539 329.272 6.651 1.751 -1.210 H8 BYV 31 BYV H10 H10 H 0 1 N N N 109.920 246.617 330.442 6.900 4.150 0.483 H10 BYV 32 BYV H11 H11 H 0 1 N N N 109.179 247.388 328.998 8.020 2.767 0.521 H11 BYV 33 BYV H12 H12 H 0 1 N N N 108.248 246.182 329.949 7.890 3.768 -0.946 H12 BYV 34 BYV H13 H13 H 0 1 N N N 113.830 240.562 324.424 -0.247 -2.785 -0.895 H13 BYV 35 BYV H14 H14 H 0 1 N N N 113.259 244.752 325.005 1.087 1.040 0.434 H14 BYV 36 BYV H15 H15 H 0 1 N N N 115.719 242.032 324.333 -0.962 0.814 -0.841 H15 BYV 37 BYV H16 H16 H 0 1 N N N 115.084 243.183 323.110 -1.520 -0.783 -1.396 H16 BYV 38 BYV H17 H17 H 0 1 N N N 115.315 245.053 324.713 -2.073 -1.402 0.940 H17 BYV 39 BYV H18 H18 H 0 1 N N N 115.874 243.917 325.987 -1.515 0.195 1.495 H18 BYV 40 BYV H19 H19 H 0 1 N N N 119.897 241.859 325.505 -3.815 3.826 -0.969 H19 BYV 41 BYV H20 H20 H 0 1 N N N 120.642 241.784 324.054 -5.490 3.729 -1.056 H20 BYV 42 BYV H21 H21 H 0 1 N N N 120.767 244.148 322.833 -6.718 1.749 -0.435 H21 BYV 43 BYV H22 H22 H 0 1 N N N 116.786 245.700 322.921 -4.366 -1.554 0.916 H22 BYV 44 BYV H23 H23 H 0 1 N N N 118.906 245.509 320.670 -7.185 -1.354 -0.451 H23 BYV 45 BYV H24 H24 H 0 1 N N N 118.507 246.892 321.744 -6.802 -1.522 1.279 H24 BYV 46 BYV H25 H25 H 0 1 N N N 120.188 246.263 321.676 -7.781 -0.147 0.714 H25 BYV 47 # 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 BYV C07 C04 SING N N 1 BYV C04 C03 DOUB Y N 2 BYV C04 C05 SING Y N 3 BYV C03 C02 SING Y N 4 BYV C05 C06 DOUB Y N 5 BYV C09 C11 SING N N 6 BYV C09 C08 SING N N 7 BYV C02 N02 SING N N 8 BYV C02 N01 DOUB Y N 9 BYV C06 N01 SING Y N 10 BYV C06 C08 SING N N 11 BYV C11 C12 DOUB Y N 12 BYV C11 C16 SING Y N 13 BYV C12 C13 SING Y N 14 BYV C16 C15 DOUB Y N 15 BYV C13 C17 SING N N 16 BYV C13 C14 DOUB Y N 17 BYV N17 C17 TRIP N N 18 BYV C15 C14 SING Y N 19 BYV C15 C18 SING N N 20 BYV C18 C19 SING N N 21 BYV C19 C20 SING N N 22 BYV C20 N21 SING N N 23 BYV N21 C22 SING N N 24 BYV C14 H1 SING N N 25 BYV C18 H2 SING N N 26 BYV C18 H3 SING N N 27 BYV C19 H4 SING N N 28 BYV C19 H5 SING N N 29 BYV C20 H6 SING N N 30 BYV C20 H7 SING N N 31 BYV N21 H8 SING N N 32 BYV C22 H10 SING N N 33 BYV C22 H11 SING N N 34 BYV C22 H12 SING N N 35 BYV C12 H13 SING N N 36 BYV C16 H14 SING N N 37 BYV C09 H15 SING N N 38 BYV C09 H16 SING N N 39 BYV C08 H17 SING N N 40 BYV C08 H18 SING N N 41 BYV N02 H19 SING N N 42 BYV N02 H20 SING N N 43 BYV C03 H21 SING N N 44 BYV C05 H22 SING N N 45 BYV C07 H23 SING N N 46 BYV C07 H24 SING N N 47 BYV C07 H25 SING N N 48 # 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 BYV SMILES ACDLabs 12.01 "N#Cc1cc(CCCNC)cc(c1)CCc2nc(N)cc(c2)C" BYV InChI InChI 1.03 "InChI=1S/C19H24N4/c1-14-8-18(23-19(21)9-14)6-5-16-10-15(4-3-7-22-2)11-17(12-16)13-20/h8-12,22H,3-7H2,1-2H3,(H2,21,23)" BYV InChIKey InChI 1.03 ZTTVVSIEPMOZBM-UHFFFAOYSA-N BYV SMILES_CANONICAL CACTVS 3.385 "CNCCCc1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N" BYV SMILES CACTVS 3.385 "CNCCCc1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N" BYV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCCNC" BYV SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)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 BYV "SYSTEMATIC NAME" ACDLabs 12.01 "3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-[3-(methylamino)propyl]benzonitrile" BYV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]-5-[3-(methylamino)propyl]benzenecarbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BYV "Create component" 2017-09-05 RCSB BYV "Initial release" 2018-07-11 RCSB #