data_J0G # _chem_comp.id J0G _chem_comp.name "2-[(2-aminoethyl)amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H26 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-01 _chem_comp.pdbx_modified_date 2018-11-09 _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 390.478 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J0G _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 6E99 _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 J0G N1 N1 N 0 1 N N N -3.952 10.127 -14.050 -1.705 0.259 0.590 N1 J0G 1 J0G N3 N2 N 0 1 Y N N -12.351 6.375 -12.791 6.851 -3.060 -0.274 N3 J0G 2 J0G C4 C1 C 0 1 Y N N -6.630 8.785 -14.743 1.883 0.991 -0.029 C4 J0G 3 J0G C5 C2 C 0 1 Y N N -6.383 9.926 -13.976 0.704 0.256 0.177 C5 J0G 4 J0G C6 C3 C 0 1 Y N N -7.294 10.345 -13.025 0.764 -1.136 0.292 C6 J0G 5 J0G C7 C4 C 0 1 N N N -5.172 10.783 -14.087 -0.592 0.950 0.273 C7 J0G 6 J0G C8 C5 C 0 1 N N R -2.686 10.836 -14.164 -2.995 0.948 0.680 C8 J0G 7 J0G C10 C6 C 0 1 Y N N -0.995 12.059 -12.844 -5.202 0.341 -0.328 C10 J0G 8 J0G C13 C7 C 0 1 Y N N -1.773 10.847 -10.495 -5.048 -2.222 0.707 C13 J0G 9 J0G C15 C8 C 0 1 N N N 0.988 14.041 -12.685 -8.324 -1.179 -1.499 C15 J0G 10 J0G C17 C9 C 0 1 Y N N -9.966 7.764 -13.287 4.449 -1.759 -0.099 C17 J0G 11 J0G C20 C10 C 0 1 Y N N -12.310 7.709 -12.881 6.826 -1.746 -0.386 C20 J0G 12 J0G C21 C11 C 0 1 Y N N -11.164 8.437 -13.124 5.637 -1.051 -0.303 C21 J0G 13 J0G C22 C12 C 0 1 N N N -4.803 6.811 -17.425 2.736 4.639 -0.337 C22 J0G 14 J0G C1 C13 C 0 1 Y N N -8.455 9.640 -12.801 1.974 -1.783 0.202 C1 J0G 15 J0G O1 O1 O 0 1 N N N -5.311 12.001 -14.162 -0.658 2.147 0.067 O1 J0G 16 J0G C2 C14 C 0 1 Y N N -8.729 8.501 -13.531 3.148 -1.054 -0.003 C2 J0G 17 J0G N2 N3 N 0 1 N N N -5.718 8.332 -15.744 1.831 2.375 -0.138 N2 J0G 18 J0G O2 O2 O 0 1 N N N 0.737 13.241 -11.530 -7.307 -0.195 -1.299 O2 J0G 19 J0G C3 C15 C 0 1 Y N N -7.815 8.093 -14.489 3.099 0.331 -0.119 C3 J0G 20 J0G N4 N4 N 0 1 N N N -3.714 6.340 -16.590 3.979 5.416 -0.424 N4 J0G 21 J0G C9 C16 C 0 1 Y N N -2.038 11.155 -12.852 -4.108 -0.035 0.426 C9 J0G 22 J0G C11 C17 C 0 1 Y N N -0.344 12.366 -11.660 -6.227 -0.565 -0.561 C11 J0G 23 J0G C12 C18 C 0 1 Y N N -0.730 11.747 -10.488 -6.147 -1.848 -0.041 C12 J0G 24 J0G C14 C19 C 0 1 Y N N -2.421 10.550 -11.674 -4.033 -1.314 0.948 C14 J0G 25 J0G C16 C20 C 0 1 N N N -5.986 7.141 -16.541 3.071 3.150 -0.225 C16 J0G 26 J0G C18 C21 C 0 1 Y N N -9.982 6.383 -13.205 4.522 -3.151 0.014 C18 J0G 27 J0G C19 C22 C 0 1 Y N N -11.182 5.743 -12.960 5.753 -3.767 -0.080 C19 J0G 28 J0G C23 C23 C 0 1 N N N -1.690 9.980 -14.925 -3.155 1.550 2.078 C23 J0G 29 J0G H1 H1 H 0 1 N N N -3.941 9.133 -13.941 -1.653 -0.696 0.755 H1 J0G 30 J0G H2 H2 H 0 1 N N N -7.093 11.237 -12.450 -0.141 -1.703 0.451 H2 J0G 31 J0G H3 H3 H 0 1 N N N -2.840 11.772 -14.721 -3.035 1.743 -0.065 H3 J0G 32 J0G H4 H4 H 0 1 N N N -0.685 12.529 -13.765 -5.262 1.341 -0.732 H4 J0G 33 J0G H5 H5 H 0 1 N N N -2.083 10.374 -9.575 -4.985 -3.221 1.112 H5 J0G 34 J0G H6 H6 H 0 1 N N N 1.851 14.697 -12.497 -9.127 -0.755 -2.102 H6 J0G 35 J0G H7 H7 H 0 1 N N N 1.204 13.388 -13.543 -7.899 -2.041 -2.013 H7 J0G 36 J0G H8 H8 H 0 1 N N N 0.102 14.655 -12.905 -8.722 -1.492 -0.533 H8 J0G 37 J0G H9 H9 H 0 1 N N N -13.235 8.252 -12.755 7.748 -1.207 -0.544 H9 J0G 38 J0G H10 H10 H 0 1 N N N -11.201 9.515 -13.186 5.624 0.025 -0.396 H10 J0G 39 J0G H11 H11 H 0 1 N N N -4.487 7.712 -17.972 2.173 4.951 0.543 H11 J0G 40 J0G H12 H12 H 0 1 N N N -5.085 6.026 -18.143 2.137 4.810 -1.231 H12 J0G 41 J0G H13 H13 H 0 1 N N N -9.154 9.979 -12.051 2.017 -2.858 0.291 H13 J0G 42 J0G H14 H14 H 0 1 N N N -4.848 8.169 -15.279 0.974 2.829 -0.157 H14 J0G 43 J0G H15 H15 H 0 1 N N N -8.028 7.203 -15.063 4.008 0.893 -0.277 H15 J0G 44 J0G H16 H16 H 0 1 N N N -2.925 6.118 -17.164 4.549 5.101 -1.194 H16 J0G 45 J0G H17 H17 H 0 1 N N N -3.461 7.054 -15.938 3.784 6.403 -0.498 H17 J0G 46 J0G H19 H19 H 0 1 N N N -0.214 11.968 -9.565 -6.940 -2.557 -0.229 H19 J0G 47 J0G H20 H20 H 0 1 N N N -3.234 9.839 -11.675 -3.177 -1.606 1.537 H20 J0G 48 J0G H21 H21 H 0 1 N N N -6.869 7.320 -17.172 3.634 2.838 -1.105 H21 J0G 49 J0G H22 H22 H 0 1 N N N -6.182 6.293 -15.868 3.670 2.979 0.669 H22 J0G 50 J0G H23 H23 H 0 1 N N N -9.072 5.815 -13.330 3.628 -3.735 0.173 H23 J0G 51 J0G H24 H24 H 0 1 N N N -11.177 4.665 -12.901 5.820 -4.841 0.005 H24 J0G 52 J0G H25 H25 H 0 1 N N N -0.734 10.517 -15.010 -3.115 0.755 2.822 H25 J0G 53 J0G H26 H26 H 0 1 N N N -1.532 9.034 -14.386 -2.350 2.261 2.261 H26 J0G 54 J0G H27 H27 H 0 1 N N N -2.082 9.768 -15.931 -4.115 2.063 2.144 H27 J0G 55 # 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 J0G C22 N4 SING N N 1 J0G C22 C16 SING N N 2 J0G C16 N2 SING N N 3 J0G N2 C4 SING N N 4 J0G C23 C8 SING N N 5 J0G C4 C3 DOUB Y N 6 J0G C4 C5 SING Y N 7 J0G C3 C2 SING Y N 8 J0G C8 N1 SING N N 9 J0G C8 C9 SING N N 10 J0G O1 C7 DOUB N N 11 J0G C7 N1 SING N N 12 J0G C7 C5 SING N N 13 J0G C5 C6 DOUB Y N 14 J0G C2 C17 SING N N 15 J0G C2 C1 DOUB Y N 16 J0G C17 C18 DOUB Y N 17 J0G C17 C21 SING Y N 18 J0G C18 C19 SING Y N 19 J0G C21 C20 DOUB Y N 20 J0G C6 C1 SING Y N 21 J0G C19 N3 DOUB Y N 22 J0G C20 N3 SING Y N 23 J0G C9 C10 DOUB Y N 24 J0G C9 C14 SING Y N 25 J0G C10 C11 SING Y N 26 J0G C15 O2 SING N N 27 J0G C14 C13 DOUB Y N 28 J0G C11 O2 SING N N 29 J0G C11 C12 DOUB Y N 30 J0G C13 C12 SING Y N 31 J0G N1 H1 SING N N 32 J0G C6 H2 SING N N 33 J0G C8 H3 SING N N 34 J0G C10 H4 SING N N 35 J0G C13 H5 SING N N 36 J0G C15 H6 SING N N 37 J0G C15 H7 SING N N 38 J0G C15 H8 SING N N 39 J0G C20 H9 SING N N 40 J0G C21 H10 SING N N 41 J0G C22 H11 SING N N 42 J0G C22 H12 SING N N 43 J0G C1 H13 SING N N 44 J0G N2 H14 SING N N 45 J0G C3 H15 SING N N 46 J0G N4 H16 SING N N 47 J0G N4 H17 SING N N 48 J0G C12 H19 SING N N 49 J0G C14 H20 SING N N 50 J0G C16 H21 SING N N 51 J0G C16 H22 SING N N 52 J0G C18 H23 SING N N 53 J0G C19 H24 SING N N 54 J0G C23 H25 SING N N 55 J0G C23 H26 SING N N 56 J0G C23 H27 SING N N 57 # 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 J0G SMILES ACDLabs 12.01 "N(C(c2c(cc(c1ccncc1)cc2)NCCN)=O)C(c3cc(OC)ccc3)C" J0G InChI InChI 1.03 "InChI=1S/C23H26N4O2/c1-16(18-4-3-5-20(14-18)29-2)27-23(28)21-7-6-19(15-22(21)26-13-10-24)17-8-11-25-12-9-17/h3-9,11-12,14-16,26H,10,13,24H2,1-2H3,(H,27,28)/t16-/m1/s1" J0G InChIKey InChI 1.03 DVHXGAIYRHHWGU-MRXNPFEDSA-N J0G SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)[C@@H](C)NC(=O)c2ccc(cc2NCCN)c3ccncc3" J0G SMILES CACTVS 3.385 "COc1cccc(c1)[CH](C)NC(=O)c2ccc(cc2NCCN)c3ccncc3" J0G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](c1cccc(c1)OC)NC(=O)c2ccc(cc2NCCN)c3ccncc3" J0G SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1cccc(c1)OC)NC(=O)c2ccc(cc2NCCN)c3ccncc3" # 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 J0G "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(2-aminoethyl)amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide" J0G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(2-azanylethylamino)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-yl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J0G "Create component" 2018-08-01 RCSB J0G "Initial release" 2018-11-14 RCSB #