data_PBH # _chem_comp.id PBH _chem_comp.name "(11aS)-7-methoxy-8-(3-{4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy}propoxy)-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H40 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-24 _chem_comp.pdbx_modified_date 2011-06-04 _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 596.719 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PBH _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 2KTT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 PBH C1 C1 C 0 1 N N N 20.899 22.866 54.256 9.066 3.937 1.730 C1 PBH 1 PBH O2 O2 O 0 1 N N N 20.928 19.606 47.041 7.735 -3.102 0.286 O2 PBH 2 PBH C3 C3 C 0 1 N N N 22.027 20.751 54.266 10.200 3.738 -0.385 C3 PBH 3 PBH N4 N4 N 0 1 N N N 21.825 21.148 52.863 9.399 2.534 -0.216 N4 PBH 4 PBH O4 O4 O 0 1 N N N 22.874 24.461 42.297 0.441 -3.062 0.305 O4 PBH 5 PBH N5 N5 N 0 1 N N N 30.811 29.981 36.470 -10.088 1.268 -0.464 N5 PBH 6 PBH O5 O5 O 0 1 N N N 21.894 19.089 51.992 10.271 1.111 -1.737 O5 PBH 7 PBH N6 N6 N 0 1 N N N 33.158 31.594 36.766 -12.323 2.848 0.319 N6 PBH 8 PBH C7 C7 C 0 1 Y N N 21.354 20.445 48.057 7.529 -1.792 -0.018 C7 PBH 9 PBH C9 C9 C 0 1 Y N N 22.282 22.561 48.732 5.991 0.050 -0.373 C9 PBH 10 PBH N10 N10 N 0 1 N N N 22.892 23.022 50.964 6.898 2.254 -0.719 N10 PBH 11 PBH C11 C11 C 0 1 N N N 22.388 23.449 52.271 7.102 3.193 0.420 C11 PBH 12 PBH C12 C12 C 0 1 N N N 19.918 18.591 47.242 9.092 -3.546 0.359 C12 PBH 13 PBH C13 C13 C 0 1 N N N 22.412 23.299 45.890 3.869 -1.561 -0.029 C13 PBH 14 PBH O13 O13 O 0 1 N N N 21.830 22.068 46.377 5.177 -2.129 0.072 O13 PBH 15 PBH C14 C14 C 0 1 N N N 22.146 23.405 44.377 2.820 -2.651 0.200 C14 PBH 16 PBH C15 C15 C 0 1 N N N 23.149 24.367 43.720 1.421 -2.043 0.091 C15 PBH 17 PBH C17 C17 C 0 1 Y N N 23.681 25.199 41.444 -0.863 -2.686 0.242 C17 PBH 18 PBH C18 C18 C 0 1 Y N N 23.311 25.345 40.108 -1.865 -3.627 0.440 C18 PBH 19 PBH C19 C19 C 0 1 Y N N 24.872 25.778 41.879 -1.190 -1.361 -0.015 C19 PBH 20 PBH C1A C1A C 0 1 N N S 21.306 22.516 52.810 8.521 2.696 0.979 C1A PBH 21 PBH C20 C20 C 0 1 Y N N 24.131 26.044 39.216 -3.189 -3.250 0.378 C20 PBH 22 PBH C21 C21 C 0 1 Y N N 25.683 26.477 40.994 -2.512 -0.976 -0.079 C21 PBH 23 PBH C22 C22 C 0 1 Y N N 25.336 26.614 39.649 -3.522 -1.920 0.114 C22 PBH 24 PBH C23 C23 C 0 1 Y N N 26.214 27.352 38.758 -4.941 -1.512 0.045 C23 PBH 25 PBH C24 C24 C 0 1 Y N N 27.965 28.352 38.084 -6.765 -0.275 -0.182 C24 PBH 26 PBH C25 C25 C 0 1 Y N N 27.027 28.325 37.092 -7.118 -1.610 0.086 C25 PBH 27 PBH C26 C26 C 0 1 Y N N 29.228 28.899 37.926 -7.754 0.679 -0.364 C26 PBH 28 PBH C27 C27 C 0 1 Y N N 27.321 28.861 35.847 -8.470 -1.962 0.166 C27 PBH 29 PBH C28 C28 C 0 1 Y N N 29.560 29.437 36.676 -9.087 0.310 -0.281 C28 PBH 30 PBH C29 C29 C 0 1 Y N N 28.598 29.411 35.645 -9.434 -1.014 -0.015 C29 PBH 31 PBH C2D C2D C 0 1 N N N 21.817 22.006 55.123 10.443 4.210 1.075 C2D PBH 32 PBH C30 C30 C 0 1 N N N 32.035 29.385 37.035 -11.423 0.668 -0.335 C30 PBH 33 PBH N30 N30 N 0 1 Y N N 25.902 27.711 37.486 -5.965 -2.311 0.216 N30 PBH 34 PBH C31 C31 C 0 1 N N N 31.032 31.105 35.547 -9.924 2.387 0.475 C31 PBH 35 PBH C32 C32 C 0 1 N N N 32.853 30.484 37.741 -12.487 1.730 -0.620 C32 PBH 36 PBH C33 C33 C 0 1 N N N 31.876 32.186 36.249 -10.988 3.449 0.190 C33 PBH 37 PBH C34 C34 C 0 1 N N N 33.937 32.665 37.473 -13.375 3.856 0.126 C34 PBH 38 PBH N40 N40 N 0 1 Y N N 27.464 27.762 39.161 -5.384 -0.238 -0.200 N40 PBH 39 PBH C5A C5A C 0 1 Y N N 21.792 20.885 50.417 8.348 0.377 -0.542 C5A PBH 40 PBH C5D C5D C 0 1 N N N 21.844 20.298 51.811 9.427 1.355 -0.897 C5D PBH 41 PBH C6D C6D C 0 1 Y N N 21.364 20.033 49.388 8.608 -0.951 -0.241 C6D PBH 42 PBH C8D C8D C 0 1 Y N N 21.827 21.711 47.720 6.229 -1.289 -0.106 C8D PBH 43 PBH C9A C9A C 0 1 Y N N 22.263 22.173 50.077 7.075 0.907 -0.564 C9A PBH 44 PBH H1 H1 H 0 1 N N N 21.043 23.937 54.463 8.402 4.790 1.588 H1 PBH 45 PBH H1A H1A H 0 1 N N N 19.840 22.631 54.440 9.185 3.718 2.791 H1A PBH 46 PBH H3 H3 H 0 1 N N N 21.305 19.971 54.549 11.145 3.506 -0.877 H3 PBH 47 PBH H3A H3A H 0 1 N N N 23.044 20.358 54.408 9.648 4.492 -0.946 H3A PBH 48 PBH H9 H9 H 0 1 N N N 22.657 23.540 48.470 4.980 0.424 -0.433 H9 PBH 49 PBH HN10 HN10 H 0 0 N N N 22.997 23.875 50.453 6.636 2.604 -1.584 HN10 PBH 50 PBH H11 H11 H 0 1 N N N 23.227 23.459 52.983 7.156 4.225 0.073 H11 PBH 51 PBH H11A H11A H 0 0 N N N 21.960 24.457 52.168 6.321 3.074 1.171 H11A PBH 52 PBH H12 H12 H 0 1 N N N 19.746 18.053 46.298 9.618 -2.980 1.128 H12 PBH 53 PBH H12A H12A H 0 0 N N N 20.259 17.882 48.011 9.114 -4.607 0.609 H12A PBH 54 PBH H12B H12B H 0 0 N N N 18.981 19.066 47.570 9.577 -3.388 -0.604 H12B PBH 55 PBH H13 H13 H 0 1 N N N 21.957 24.156 46.408 3.752 -0.781 0.723 H13 PBH 56 PBH H13A H13A H 0 0 N N N 23.496 23.297 46.077 3.736 -1.132 -1.022 H13A PBH 57 PBH H14 H14 H 0 1 N N N 22.251 22.409 43.922 2.937 -3.432 -0.552 H14 PBH 58 PBH H14A H14A H 0 0 N N N 21.126 23.783 44.216 2.954 -3.081 1.193 H14A PBH 59 PBH H15 H15 H 0 1 N N N 24.171 23.989 43.871 1.287 -1.614 -0.902 H15 PBH 60 PBH H15A H15A H 0 0 N N N 23.054 25.363 44.177 1.304 -1.263 0.843 H15A PBH 61 PBH H18 H18 H 0 1 N N N 22.384 24.915 39.759 -1.606 -4.656 0.644 H18 PBH 62 PBH H19 H19 H 0 1 N N N 25.167 25.682 42.914 -0.408 -0.632 -0.165 H19 PBH 63 PBH H1AA H1AA H 0 0 N N N 20.441 22.620 52.138 8.468 1.801 1.600 H1AA PBH 64 PBH H20 H20 H 0 1 N N N 23.833 26.146 38.183 -3.967 -3.982 0.532 H20 PBH 65 PBH H21 H21 H 0 1 N N N 26.599 26.923 41.353 -2.766 0.054 -0.279 H21 PBH 66 PBH H26 H26 H 0 1 N N N 29.935 28.910 38.742 -7.488 1.706 -0.570 H26 PBH 67 PBH H27 H27 H 0 1 N N N 26.588 28.856 35.054 -8.750 -2.985 0.371 H27 PBH 68 PBH H29 H29 H 0 1 N N N 28.849 29.823 34.679 -10.476 -1.291 0.048 H29 PBH 69 PBH H2D H2D H 0 1 N N N 22.768 22.515 55.337 10.687 5.272 1.107 H2D PBH 70 PBH H2DA H2DA H 0 0 N N N 21.353 21.764 56.091 11.225 3.618 1.551 H2DA PBH 71 PBH H30 H30 H 0 1 N N N 31.764 28.604 37.760 -11.524 -0.150 -1.049 H30 PBH 72 PBH H30A H30A H 0 0 N N N 32.635 28.940 36.227 -11.553 0.285 0.678 H30A PBH 73 PBH H31 H31 H 0 1 N N N 31.564 30.747 34.653 -10.037 2.024 1.496 H31 PBH 74 PBH H31A H31A H 0 0 N N N 30.063 31.532 35.250 -8.932 2.823 0.351 H31A PBH 75 PBH H32 H32 H 0 1 N N N 33.795 30.056 38.114 -13.478 1.294 -0.496 H32 PBH 76 PBH H32A H32A H 0 0 N N N 32.273 30.887 38.584 -12.374 2.093 -1.641 H32A PBH 77 PBH H33 H33 H 0 1 N N N 31.304 32.601 37.092 -10.858 3.832 -0.823 H33 PBH 78 PBH H33A H33A H 0 0 N N N 32.111 32.985 35.530 -10.887 4.267 0.903 H33A PBH 79 PBH H34 H34 H 0 1 N N N 34.164 33.479 36.769 -14.350 3.399 0.294 H34 PBH 80 PBH H34A H34A H 0 0 N N N 33.342 33.059 38.310 -13.229 4.672 0.834 H34A PBH 81 PBH H34B H34B H 0 0 N N N 34.876 32.241 37.858 -13.325 4.243 -0.891 H34B PBH 82 PBH HN40 HN40 H 0 0 N N N 27.894 27.643 40.056 -4.831 0.543 -0.357 HN40 PBH 83 PBH H6D H6D H 0 1 N N N 21.034 19.034 49.633 9.621 -1.320 -0.182 H6D PBH 84 # 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 PBH C1 C1A SING N N 1 PBH C1 C2D SING N N 2 PBH O2 C7 SING N N 3 PBH O2 C12 SING N N 4 PBH C3 N4 SING N N 5 PBH C3 C2D SING N N 6 PBH N4 C1A SING N N 7 PBH N4 C5D SING N N 8 PBH O4 C15 SING N N 9 PBH O4 C17 SING N N 10 PBH N5 C28 SING N N 11 PBH N5 C30 SING N N 12 PBH N5 C31 SING N N 13 PBH O5 C5D DOUB N N 14 PBH N6 C32 SING N N 15 PBH N6 C33 SING N N 16 PBH N6 C34 SING N N 17 PBH C7 C6D DOUB Y N 18 PBH C7 C8D SING Y N 19 PBH C9 C8D DOUB Y N 20 PBH C9 C9A SING Y N 21 PBH N10 C11 SING N N 22 PBH N10 C9A SING N N 23 PBH C11 C1A SING N N 24 PBH C13 O13 SING N N 25 PBH C13 C14 SING N N 26 PBH O13 C8D SING N N 27 PBH C14 C15 SING N N 28 PBH C17 C18 DOUB Y N 29 PBH C17 C19 SING Y N 30 PBH C18 C20 SING Y N 31 PBH C19 C21 DOUB Y N 32 PBH C20 C22 DOUB Y N 33 PBH C21 C22 SING Y N 34 PBH C22 C23 SING Y N 35 PBH C23 N30 DOUB Y N 36 PBH C23 N40 SING Y N 37 PBH C24 C25 DOUB Y N 38 PBH C24 C26 SING Y N 39 PBH C24 N40 SING Y N 40 PBH C25 C27 SING Y N 41 PBH C25 N30 SING Y N 42 PBH C26 C28 DOUB Y N 43 PBH C27 C29 DOUB Y N 44 PBH C28 C29 SING Y N 45 PBH C30 C32 SING N N 46 PBH C31 C33 SING N N 47 PBH C5A C5D SING N N 48 PBH C5A C6D SING Y N 49 PBH C5A C9A DOUB Y N 50 PBH C1 H1 SING N N 51 PBH C1 H1A SING N N 52 PBH C3 H3 SING N N 53 PBH C3 H3A SING N N 54 PBH C9 H9 SING N N 55 PBH N10 HN10 SING N N 56 PBH C11 H11 SING N N 57 PBH C11 H11A SING N N 58 PBH C12 H12 SING N N 59 PBH C12 H12A SING N N 60 PBH C12 H12B SING N N 61 PBH C13 H13 SING N N 62 PBH C13 H13A SING N N 63 PBH C14 H14 SING N N 64 PBH C14 H14A SING N N 65 PBH C15 H15 SING N N 66 PBH C15 H15A SING N N 67 PBH C18 H18 SING N N 68 PBH C19 H19 SING N N 69 PBH C1A H1AA SING N N 70 PBH C20 H20 SING N N 71 PBH C21 H21 SING N N 72 PBH C26 H26 SING N N 73 PBH C27 H27 SING N N 74 PBH C29 H29 SING N N 75 PBH C2D H2D SING N N 76 PBH C2D H2DA SING N N 77 PBH C30 H30 SING N N 78 PBH C30 H30A SING N N 79 PBH C31 H31 SING N N 80 PBH C31 H31A SING N N 81 PBH C32 H32 SING N N 82 PBH C32 H32A SING N N 83 PBH C33 H33 SING N N 84 PBH C33 H33A SING N N 85 PBH C34 H34 SING N N 86 PBH C34 H34A SING N N 87 PBH C34 H34B SING N N 88 PBH N40 HN40 SING N N 89 PBH C6D H6D SING N N 90 # 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 PBH SMILES_CANONICAL CACTVS 3.352 "COc1cc2C(=O)N3CCC[C@H]3CNc2cc1OCCCOc4ccc(cc4)c5[nH]c6cc(ccc6n5)N7CCN(C)CC7" PBH SMILES CACTVS 3.352 "COc1cc2C(=O)N3CCC[CH]3CNc2cc1OCCCOc4ccc(cc4)c5[nH]c6cc(ccc6n5)N7CCN(C)CC7" PBH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc(cc4)OCCCOc5cc6c(cc5OC)C(=O)N7CCC[C@H]7CN6" PBH SMILES "OpenEye OEToolkits" 1.7.0 "CN1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc(cc4)OCCCOc5cc6c(cc5OC)C(=O)N7CCCC7CN6" PBH InChI InChI 1.03 "InChI=1S/C34H40N6O4/c1-38-13-15-39(16-14-38)24-8-11-28-30(19-24)37-33(36-28)23-6-9-26(10-7-23)43-17-4-18-44-32-21-29-27(20-31(32)42-2)34(41)40-12-3-5-25(40)22-35-29/h6-11,19-21,25,35H,3-5,12-18,22H2,1-2H3,(H,36,37)/t25-/m0/s1" PBH InChIKey InChI 1.03 FHYBNKKZFOFFND-VWLOTQADSA-N # 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 PBH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(6aS)-2-methoxy-3-[3-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]propoxy]-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PBH "Create component" 2010-02-24 PDBJ PBH "Modify aromatic_flag" 2011-06-04 RCSB PBH "Modify descriptor" 2011-06-04 RCSB #