data_3BG # _chem_comp.id 3BG _chem_comp.name "1-(4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(4,5-dimethoxy-2-methylphenoxy)pyrimidin-2-yl}piperazin-1-yl)ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H31 N7 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-17 _chem_comp.pdbx_modified_date 2015-07-24 _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 517.580 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3BG _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 4QRE _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 3BG C1 C1 C 0 1 Y N N 7.244 3.584 6.275 -3.913 2.212 1.003 C1 3BG 1 3BG C2 C2 C 0 1 Y N N 6.092 2.807 6.196 -2.731 1.836 0.385 C2 3BG 2 3BG C3 C3 C 0 1 Y N N 5.540 2.478 4.961 -2.333 2.464 -0.786 C3 3BG 3 3BG C4 C4 C 0 1 Y N N 6.121 2.980 3.688 -3.116 3.467 -1.337 C4 3BG 4 3BG C5 C5 C 0 1 Y N N 7.280 3.747 3.768 -4.295 3.843 -0.721 C5 3BG 5 3BG C6 C6 C 0 1 Y N N 7.855 4.093 5.016 -4.699 3.214 0.445 C6 3BG 6 3BG C13 C13 C 0 1 Y N N 3.200 2.213 5.226 -0.505 1.026 -0.895 C13 3BG 7 3BG C15 C15 C 0 1 Y N N 0.906 1.830 5.183 -0.521 -1.115 -0.033 C15 3BG 8 3BG C17 C17 C 0 1 Y N N 1.694 3.910 5.980 1.520 -0.058 -0.237 C17 3BG 9 3BG C18 C18 C 0 1 Y N N 3.004 3.495 5.756 0.877 1.062 -0.759 C18 3BG 10 3BG O38 O38 O 0 1 N N N -4.259 -1.539 5.089 -3.131 -6.470 -0.832 O38 3BG 11 3BG C36 C36 C 0 1 N N N -3.221 -1.691 4.456 -3.635 -5.443 -0.431 C36 3BG 12 3BG C37 C37 C 0 1 N N N -2.967 -2.922 3.626 -5.120 -5.229 -0.565 C37 3BG 13 3BG N33 N33 N 0 1 N N N -2.268 -0.758 4.465 -2.865 -4.492 0.136 N33 3BG 14 3BG C34 C34 C 0 1 N N N -1.028 -0.902 3.702 -3.457 -3.240 0.634 C34 3BG 15 3BG C35 C35 C 0 1 N N N 0.129 -0.420 4.560 -2.672 -2.063 0.046 C35 3BG 16 3BG N30 N30 N 0 1 N N N -0.151 0.973 4.878 -1.243 -2.235 0.340 N30 3BG 17 3BG C31 C31 C 0 1 N N N -1.500 1.538 4.863 -0.709 -3.443 -0.303 C31 3BG 18 3BG C32 C32 C 0 1 N N N -2.477 0.447 5.266 -1.414 -4.680 0.277 C32 3BG 19 3BG N16 N16 N 0 1 Y N N 0.682 3.063 5.697 0.795 -1.118 0.112 N16 3BG 20 3BG N19 N19 N 0 1 N N N 1.440 5.133 6.493 2.898 -0.068 -0.082 N19 3BG 21 3BG C20 C20 C 0 1 N N N 0.071 5.568 6.690 3.687 1.105 -0.468 C20 3BG 22 3BG C21 C21 C 0 1 Y N N -0.213 6.433 5.469 5.146 0.839 -0.201 C21 3BG 23 3BG N22 N22 N 0 1 Y N N 0.705 7.224 4.841 6.035 0.376 -1.121 N22 3BG 24 3BG C23 C23 C 0 1 Y N N 0.120 7.859 3.796 7.258 0.267 -0.491 C23 3BG 25 3BG C26 C26 C 0 1 Y N N 0.550 8.749 2.804 8.521 -0.145 -0.896 C26 3BG 26 3BG C27 C27 C 0 1 Y N N -0.367 9.207 1.860 9.562 -0.141 0.008 C27 3BG 27 3BG C28 C28 C 0 1 Y N N -1.710 8.792 1.879 9.356 0.270 1.317 C28 3BG 28 3BG C29 C29 C 0 1 Y N N -2.170 7.894 2.846 8.120 0.678 1.733 C29 3BG 29 3BG C24 C24 C 0 1 Y N N -1.290 7.407 3.813 7.050 0.683 0.835 C24 3BG 30 3BG N25 N25 N 0 1 Y N N -1.403 6.548 4.852 5.740 1.023 0.942 N25 3BG 31 3BG N14 N14 N 0 1 Y N N 2.152 1.407 4.957 -1.165 -0.068 -0.526 N14 3BG 32 3BG O11 O11 O 0 1 N N N 4.426 1.687 4.955 -1.173 2.095 -1.394 O11 3BG 33 3BG CL1 CL1 C 0 1 N N N 5.439 2.590 2.280 -2.678 4.152 -2.606 CL1 3BG 34 3BG O7 O7 O 0 1 N N N 8.985 4.865 5.128 -5.860 3.585 1.050 O7 3BG 35 3BG C8 C8 C 0 1 N N N 9.596 5.397 3.936 -6.612 4.629 0.428 C8 3BG 36 3BG O9 O9 O 0 1 N N N 7.811 3.886 7.481 -4.306 1.597 2.151 O9 3BG 37 3BG C10 C10 C 0 1 N N N 7.203 3.525 8.724 -3.397 0.657 2.727 C10 3BG 38 3BG H1 H1 H 0 1 N N N 5.621 2.456 7.102 -2.121 1.055 0.814 H1 3BG 39 3BG H2 H2 H 0 1 N N N 7.752 4.086 2.858 -4.903 4.625 -1.152 H2 3BG 40 3BG H3 H3 H 0 1 N N N 3.840 4.139 5.983 1.439 1.936 -1.051 H3 3BG 41 3BG H4 H4 H 0 1 N N N -3.831 -3.599 3.699 -5.306 -4.344 -1.173 H4 3BG 42 3BG H5 H5 H 0 1 N N N -2.816 -2.631 2.576 -5.571 -6.099 -1.043 H5 3BG 43 3BG H6 H6 H 0 1 N N N -2.067 -3.435 3.997 -5.558 -5.090 0.424 H6 3BG 44 3BG H7 H7 H 0 1 N N N -0.877 -1.959 3.436 -4.499 -3.178 0.322 H7 3BG 45 3BG H8 H8 H 0 1 N N N -1.085 -0.298 2.784 -3.395 -3.214 1.722 H8 3BG 46 3BG H9 H9 H 0 1 N N N 0.193 -1.016 5.482 -2.820 -2.031 -1.034 H9 3BG 47 3BG H10 H10 H 0 1 N N N 1.075 -0.501 4.004 -3.025 -1.132 0.490 H10 3BG 48 3BG H11 H11 H 0 1 N N N -1.561 2.374 5.575 -0.884 -3.392 -1.378 H11 3BG 49 3BG H12 H12 H 0 1 N N N -1.741 1.899 3.852 0.362 -3.514 -0.112 H12 3BG 50 3BG H13 H13 H 0 1 N N N -3.505 0.808 5.113 -1.159 -4.790 1.331 H13 3BG 51 3BG H14 H14 H 0 1 N N N -2.328 0.204 6.329 -1.105 -5.570 -0.272 H14 3BG 52 3BG H15 H15 H 0 1 N N N 1.886 5.169 7.388 3.339 -0.851 0.282 H15 3BG 53 3BG H16 H16 H 0 1 N N N -0.025 6.154 7.616 3.542 1.306 -1.530 H16 3BG 54 3BG H17 H17 H 0 1 N N N -0.612 4.707 6.728 3.362 1.968 0.113 H17 3BG 55 3BG H18 H18 H 0 1 N N N 1.663 7.320 5.111 5.844 0.163 -2.048 H18 3BG 56 3BG H19 H19 H 0 1 N N N 1.579 9.076 2.771 8.686 -0.466 -1.913 H19 3BG 57 3BG H20 H20 H 0 1 N N N -0.038 9.896 1.096 10.545 -0.461 -0.306 H20 3BG 58 3BG H21 H21 H 0 1 N N N -2.396 9.172 1.136 10.181 0.268 2.014 H21 3BG 59 3BG H22 H22 H 0 1 N N N -3.203 7.578 2.845 7.971 0.996 2.754 H22 3BG 60 3BG H24 H24 H 0 1 N N N 5.872 1.649 1.911 -2.060 5.016 -2.358 H24 3BG 61 3BG H25 H25 H 0 1 N N N 4.355 2.465 2.420 -2.101 3.456 -3.215 H25 3BG 62 3BG H26 H26 H 0 1 N N N 5.624 3.391 1.549 -3.555 4.481 -3.163 H26 3BG 63 3BG H27 H27 H 0 1 N N N 10.483 5.986 4.210 -6.006 5.534 0.379 H27 3BG 64 3BG H28 H28 H 0 1 N N N 9.895 4.569 3.277 -6.892 4.324 -0.580 H28 3BG 65 3BG H29 H29 H 0 1 N N N 8.876 6.042 3.411 -7.512 4.826 1.011 H29 3BG 66 3BG H30 H30 H 0 1 N N N 7.835 3.869 9.556 -3.875 0.161 3.572 H30 3BG 67 3BG H31 H31 H 0 1 N N N 6.212 3.996 8.798 -3.120 -0.086 1.979 H31 3BG 68 3BG H32 H32 H 0 1 N N N 7.094 2.432 8.775 -2.503 1.178 3.070 H32 3BG 69 # 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 3BG C27 C28 DOUB Y N 1 3BG C27 C26 SING Y N 2 3BG C28 C29 SING Y N 3 3BG CL1 C4 SING N N 4 3BG C26 C23 DOUB Y N 5 3BG C29 C24 DOUB Y N 6 3BG C37 C36 SING N N 7 3BG C4 C5 DOUB Y N 8 3BG C4 C3 SING Y N 9 3BG C34 N33 SING N N 10 3BG C34 C35 SING N N 11 3BG C5 C6 SING Y N 12 3BG C23 C24 SING Y N 13 3BG C23 N22 SING Y N 14 3BG C24 N25 SING Y N 15 3BG C8 O7 SING N N 16 3BG C36 N33 SING N N 17 3BG C36 O38 DOUB N N 18 3BG N33 C32 SING N N 19 3BG C35 N30 SING N N 20 3BG N22 C21 SING Y N 21 3BG N25 C21 DOUB Y N 22 3BG C31 N30 SING N N 23 3BG C31 C32 SING N N 24 3BG N30 C15 SING N N 25 3BG O11 C3 SING N N 26 3BG O11 C13 SING N N 27 3BG N14 C15 DOUB Y N 28 3BG N14 C13 SING Y N 29 3BG C3 C2 DOUB Y N 30 3BG C6 O7 SING N N 31 3BG C6 C1 DOUB Y N 32 3BG C15 N16 SING Y N 33 3BG C13 C18 DOUB Y N 34 3BG C21 C20 SING N N 35 3BG N16 C17 DOUB Y N 36 3BG C18 C17 SING Y N 37 3BG C17 N19 SING N N 38 3BG C2 C1 SING Y N 39 3BG C1 O9 SING N N 40 3BG N19 C20 SING N N 41 3BG O9 C10 SING N N 42 3BG C2 H1 SING N N 43 3BG C5 H2 SING N N 44 3BG C18 H3 SING N N 45 3BG C37 H4 SING N N 46 3BG C37 H5 SING N N 47 3BG C37 H6 SING N N 48 3BG C34 H7 SING N N 49 3BG C34 H8 SING N N 50 3BG C35 H9 SING N N 51 3BG C35 H10 SING N N 52 3BG C31 H11 SING N N 53 3BG C31 H12 SING N N 54 3BG C32 H13 SING N N 55 3BG C32 H14 SING N N 56 3BG N19 H15 SING N N 57 3BG C20 H16 SING N N 58 3BG C20 H17 SING N N 59 3BG N22 H18 SING N N 60 3BG C26 H19 SING N N 61 3BG C27 H20 SING N N 62 3BG C28 H21 SING N N 63 3BG C29 H22 SING N N 64 3BG CL1 H24 SING N N 65 3BG CL1 H25 SING N N 66 3BG CL1 H26 SING N N 67 3BG C8 H27 SING N N 68 3BG C8 H28 SING N N 69 3BG C8 H29 SING N N 70 3BG C10 H30 SING N N 71 3BG C10 H31 SING N N 72 3BG C10 H32 SING N N 73 # 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 3BG SMILES ACDLabs 12.01 "O=C(N5CCN(c4nc(NCc2nc1ccccc1n2)cc(Oc3cc(OC)c(OC)cc3C)n4)CC5)C" 3BG InChI InChI 1.03 "InChI=1S/C27H31N7O4/c1-17-13-22(36-3)23(37-4)14-21(17)38-26-15-24(28-16-25-29-19-7-5-6-8-20(19)30-25)31-27(32-26)34-11-9-33(10-12-34)18(2)35/h5-8,13-15H,9-12,16H2,1-4H3,(H,29,30)(H,28,31,32)" 3BG InChIKey InChI 1.03 QDJWEGQUTGIBNS-UHFFFAOYSA-N 3BG SMILES_CANONICAL CACTVS 3.385 "COc1cc(C)c(Oc2cc(NCc3[nH]c4ccccc4n3)nc(n2)N5CCN(CC5)C(C)=O)cc1OC" 3BG SMILES CACTVS 3.385 "COc1cc(C)c(Oc2cc(NCc3[nH]c4ccccc4n3)nc(n2)N5CCN(CC5)C(C)=O)cc1OC" 3BG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(cc1Oc2cc(nc(n2)N3CCN(CC3)C(=O)C)NCc4[nH]c5ccccc5n4)OC)OC" 3BG SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(cc1Oc2cc(nc(n2)N3CCN(CC3)C(=O)C)NCc4[nH]c5ccccc5n4)OC)OC" # 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 3BG "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(4,5-dimethoxy-2-methylphenoxy)pyrimidin-2-yl}piperazin-1-yl)ethanone" 3BG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[4-[4-(1H-benzimidazol-2-ylmethylamino)-6-(4,5-dimethoxy-2-methyl-phenoxy)pyrimidin-2-yl]piperazin-1-yl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3BG "Create component" 2014-07-17 RCSB 3BG "Initial release" 2015-07-29 RCSB #