data_0V0 # _chem_comp.id 0V0 _chem_comp.name "(2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}phenyl)methanaminium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H21 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2014-05-21 _chem_comp.pdbx_modified_date 2014-10-17 _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 333.404 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0V0 _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 4UMU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 0V0 C1 C1 C 0 1 N N N 37.572 19.926 24.737 -5.847 3.910 0.100 C1 0V0 1 0V0 C2 C2 C 0 1 N N N 36.653 20.068 23.543 -4.817 2.778 0.103 C2 0V0 2 0V0 O3 O3 O 0 1 N N N 36.421 21.457 23.307 -5.494 1.519 0.141 O3 0V0 3 0V0 C4 C4 C 0 1 Y N N 35.561 21.836 22.300 -4.719 0.403 0.149 C4 0V0 4 0V0 C5 C5 C 0 1 Y N N 34.913 20.980 21.414 -3.338 0.516 0.120 C5 0V0 5 0V0 C6 C6 C 0 1 Y N N 34.054 21.475 20.424 -2.550 -0.625 0.129 C6 0V0 6 0V0 O7 O7 O 0 1 N N N 33.443 20.563 19.577 -1.196 -0.516 0.101 O7 0V0 7 0V0 C8 C8 C 0 1 N N N 32.445 20.967 18.586 -0.447 -1.734 0.112 C8 0V0 8 0V0 C9 C9 C 0 1 N N N 31.938 19.784 17.929 0.992 -1.425 0.079 C9 0V0 9 0V0 C10 C10 C 0 1 N N N 31.514 18.811 17.390 2.139 -1.179 0.052 C10 0V0 10 0V0 C11 C11 C 0 1 Y N N 30.986 17.603 16.720 3.539 -0.879 0.019 C11 0V0 11 0V0 C12 C12 C 0 1 Y N N 29.609 17.412 16.646 4.476 -1.927 0.023 C12 0V0 12 0V0 C13 C13 C 0 1 Y N N 29.090 16.297 16.025 5.810 -1.670 -0.007 C13 0V0 13 0V0 C14 C14 C 0 1 Y N N 29.953 15.340 15.454 6.265 -0.343 -0.042 C14 0V0 14 0V0 C15 C15 C 0 1 Y N N 29.490 14.178 14.807 7.635 -0.025 -0.075 C15 0V0 15 0V0 C16 C16 C 0 1 Y N N 30.402 13.292 14.275 8.002 1.286 -0.109 C16 0V0 16 0V0 N17 N17 N 0 1 Y N N 31.726 13.473 14.338 7.107 2.265 -0.112 N17 0V0 17 0V0 C18 C18 C 0 1 Y N N 32.193 14.567 14.949 5.814 2.044 -0.084 C18 0V0 18 0V0 C19 C19 C 0 1 Y N N 31.353 15.539 15.527 5.329 0.726 -0.047 C19 0V0 19 0V0 C20 C20 C 0 1 Y N N 31.849 16.675 16.159 3.957 0.441 -0.021 C20 0V0 20 0V0 C21 C21 C 0 1 Y N N 33.854 22.841 20.334 -3.146 -1.877 0.166 C21 0V0 21 0V0 C22 C22 C 0 1 Y N N 34.494 23.703 21.212 -4.523 -1.988 0.194 C22 0V0 22 0V0 C23 C23 C 0 1 Y N N 35.351 23.219 22.201 -5.310 -0.852 0.191 C23 0V0 23 0V0 C24 C24 C 0 1 N N N 36.033 24.187 23.143 -6.812 -0.977 0.229 C24 0V0 24 0V0 N25 N25 N 1 1 N N N 35.461 24.144 24.514 -7.351 -0.809 -1.127 N25 0V0 25 0V0 HN25 HN25 H 0 0 N N N 35.942 24.798 25.097 -8.356 -0.892 -1.102 HN25 0V0 26 0V0 HN2A HN2A H 0 0 N N N 34.490 24.381 24.478 -7.097 0.102 -1.479 HN2A 0V0 27 0V0 HN2B HN2B H 0 0 N N N 35.565 23.223 24.890 -6.969 -1.521 -1.731 HN2B 0V0 28 0V0 H1 H1 H 0 1 N N N 37.760 18.860 24.931 -5.331 4.870 0.070 H1 0V0 29 0V0 H1A H1A H 0 1 N N N 38.525 20.434 24.528 -6.488 3.815 -0.777 H1A 0V0 30 0V0 H1B H1B H 0 1 N N N 37.099 20.381 25.620 -6.454 3.851 1.003 H1B 0V0 31 0V0 H2 H2 H 0 1 N N N 37.124 19.616 22.658 -4.210 2.836 -0.800 H2 0V0 32 0V0 H2A H2A H 0 1 N N N 35.698 19.563 23.749 -4.176 2.872 0.979 H2A 0V0 33 0V0 H5 H5 H 0 1 N N N 35.075 19.915 21.491 -2.876 1.492 0.091 H5 0V0 34 0V0 H8 H8 H 0 1 N N N 31.620 21.495 19.086 -0.678 -2.294 1.018 H8 0V0 35 0V0 H8A H8A H 0 1 N N N 32.909 21.632 17.843 -0.711 -2.330 -0.761 H8A 0V0 36 0V0 H12 H12 H 0 1 N N N 28.943 18.143 17.079 4.131 -2.950 0.051 H12 0V0 37 0V0 H13 H13 H 0 1 N N N 28.020 16.156 15.976 6.519 -2.485 -0.003 H13 0V0 38 0V0 H15 H15 H 0 1 N N N 28.431 13.983 14.728 8.381 -0.805 -0.072 H15 0V0 39 0V0 H16 H16 H 0 1 N N N 30.029 12.406 13.782 9.052 1.536 -0.133 H16 0V0 40 0V0 H18 H18 H 0 1 N N N 33.262 14.712 15.002 5.123 2.875 -0.087 H18 0V0 41 0V0 H20 H20 H 0 1 N N N 32.916 16.835 16.213 3.233 1.242 -0.028 H20 0V0 42 0V0 H21 H21 H 0 1 N N N 33.196 23.238 19.576 -2.533 -2.766 0.173 H21 0V0 43 0V0 H22 H22 H 0 1 N N N 34.326 24.767 21.129 -4.985 -2.964 0.223 H22 0V0 44 0V0 H24 H24 H 0 1 N N N 37.102 23.932 23.198 -7.085 -1.961 0.610 H24 0V0 45 0V0 H24A H24A H 0 0 N N N 35.919 25.206 22.745 -7.223 -0.207 0.882 H24A 0V0 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 0V0 C1 C2 SING N N 1 0V0 C1 H1 SING N N 2 0V0 C1 H1A SING N N 3 0V0 C1 H1B SING N N 4 0V0 C2 O3 SING N N 5 0V0 C2 H2 SING N N 6 0V0 C2 H2A SING N N 7 0V0 O3 C4 SING N N 8 0V0 C4 C5 DOUB Y N 9 0V0 C4 C23 SING Y N 10 0V0 C5 C6 SING Y N 11 0V0 C5 H5 SING N N 12 0V0 C6 O7 SING N N 13 0V0 C6 C21 DOUB Y N 14 0V0 O7 C8 SING N N 15 0V0 C8 C9 SING N N 16 0V0 C8 H8 SING N N 17 0V0 C8 H8A SING N N 18 0V0 C9 C10 TRIP N N 19 0V0 C10 C11 SING N N 20 0V0 C11 C12 DOUB Y N 21 0V0 C11 C20 SING Y N 22 0V0 C12 C13 SING Y N 23 0V0 C12 H12 SING N N 24 0V0 C13 C14 DOUB Y N 25 0V0 C13 H13 SING N N 26 0V0 C14 C15 SING Y N 27 0V0 C14 C19 SING Y N 28 0V0 C15 C16 DOUB Y N 29 0V0 C15 H15 SING N N 30 0V0 C16 N17 SING Y N 31 0V0 C16 H16 SING N N 32 0V0 N17 C18 DOUB Y N 33 0V0 C18 C19 SING Y N 34 0V0 C18 H18 SING N N 35 0V0 C19 C20 DOUB Y N 36 0V0 C20 H20 SING N N 37 0V0 C21 C22 SING Y N 38 0V0 C21 H21 SING N N 39 0V0 C22 C23 DOUB Y N 40 0V0 C22 H22 SING N N 41 0V0 C23 C24 SING N N 42 0V0 C24 N25 SING N N 43 0V0 C24 H24 SING N N 44 0V0 C24 H24A SING N N 45 0V0 N25 HN25 SING N N 46 0V0 N25 HN2A SING N N 47 0V0 N25 HN2B 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 0V0 SMILES ACDLabs 12.01 "O(c3c(ccc(OCC#Cc1cc2c(cc1)ccnc2)c3)C[NH3+])CC" 0V0 InChI InChI 1.03 "InChI=1S/C21H20N2O2/c1-2-24-21-13-20(8-7-18(21)14-22)25-11-3-4-16-5-6-17-9-10-23-15-19(17)12-16/h5-10,12-13,15H,2,11,14,22H2,1H3/p+1" 0V0 InChIKey InChI 1.03 LQPNDHUHBKXZAG-UHFFFAOYSA-O 0V0 SMILES_CANONICAL CACTVS 3.385 "CCOc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH3+]" 0V0 SMILES CACTVS 3.385 "CCOc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH3+]" 0V0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOc1cc(ccc1C[NH3+])OCC#Cc2ccc3ccncc3c2" 0V0 SMILES "OpenEye OEToolkits" 1.7.6 "CCOc1cc(ccc1C[NH3+])OCC#Cc2ccc3ccncc3c2" # 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 0V0 "SYSTEMATIC NAME" ACDLabs 12.01 "(2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}phenyl)methanaminium" 0V0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[2-ethoxy-4-(3-isoquinolin-7-ylprop-2-ynoxy)phenyl]methylazanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0V0 "Create component" 2014-05-21 EBI 0V0 "Initial release" 2014-10-22 RCSB #