data_1BM # _chem_comp.id 1BM _chem_comp.name "3-{[2-(1H-BENZIMIDAZOL-1-YL)-6-{[2-(DIETHYLAMINO)ETHYL]AMINO}PYRIMIDIN-4-YL]AMINO}-4-METHYLPHENOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H29 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-07-19 _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 431.533 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1BM _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2HK5 _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 1BM O21 O21 O 0 1 N N N 50.860 8.945 2.093 3.584 2.482 -2.165 O21 1BM 1 1BM C17 C17 C 0 1 Y N N 49.957 9.834 1.681 2.733 2.977 -1.229 C17 1BM 2 1BM C13 C13 C 0 1 Y N N 49.174 10.583 2.560 3.122 4.044 -0.431 C13 1BM 3 1BM C16 C16 C 0 1 Y N N 48.231 11.475 2.054 2.257 4.548 0.521 C16 1BM 4 1BM C15 C15 C 0 1 Y N N 48.064 11.602 0.676 1.001 3.996 0.679 C15 1BM 5 1BM C19 C19 C 0 1 N N N 47.063 12.563 0.098 0.060 4.549 1.718 C19 1BM 6 1BM C14 C14 C 0 1 Y N N 49.791 9.997 0.311 1.475 2.416 -1.070 C14 1BM 7 1BM C11 C11 C 0 1 Y N N 48.848 10.874 -0.205 0.608 2.924 -0.113 C11 1BM 8 1BM N3 N3 N 0 1 N N N 48.710 10.998 -1.547 -0.661 2.361 0.050 N3 1BM 9 1BM C2 C2 C 0 1 Y N N 48.122 10.052 -2.311 -0.815 0.983 0.049 C2 1BM 10 1BM N1 N1 N 0 1 Y N N 48.007 10.304 -3.629 -2.030 0.439 0.026 N1 1BM 11 1BM C9 C9 C 0 1 Y N N 47.620 8.848 -1.815 0.300 0.149 0.072 C9 1BM 12 1BM C8 C8 C 0 1 Y N N 47.036 7.912 -2.666 0.096 -1.228 0.069 C8 1BM 13 1BM N10 N10 N 0 1 N N N 46.540 6.721 -2.246 1.176 -2.097 0.090 N10 1BM 14 1BM C27 C27 C 0 1 N N N 46.513 6.258 -0.870 2.536 -1.573 0.233 C27 1BM 15 1BM C30 C30 C 0 1 N N N 47.817 5.705 -0.295 3.536 -2.731 0.199 C30 1BM 16 1BM N34 N34 N 0 1 N N N 48.073 4.382 -0.852 4.904 -2.196 0.192 N34 1BM 17 1BM C36 C36 C 0 1 N N N 47.870 3.218 0.007 5.203 -1.785 1.570 C36 1BM 18 1BM C42 C42 C 0 1 N N N 47.736 1.902 -0.731 6.512 -0.993 1.593 C42 1BM 19 1BM C35 C35 C 0 1 N N N 48.540 4.282 -2.228 5.796 -3.323 -0.115 C35 1BM 20 1BM C38 C38 C 0 1 N N N 49.875 4.966 -2.405 5.612 -3.735 -1.577 C38 1BM 21 1BM N6 N6 N 0 1 Y N N 46.942 8.213 -3.982 -1.148 -1.699 0.040 N6 1BM 22 1BM C5 C5 C 0 1 Y N N 47.425 9.390 -4.440 -2.184 -0.875 0.024 C5 1BM 23 1BM N7 N7 N 0 1 Y N N 47.370 9.752 -5.788 -3.471 -1.406 0.000 N7 1BM 24 1BM C49 C49 C 0 1 Y N N 46.726 9.175 -6.885 -4.655 -0.689 -0.018 C49 1BM 25 1BM C54 C54 C 0 1 Y N N 45.937 8.033 -6.975 -4.964 0.663 -0.031 C54 1BM 26 1BM C53 C53 C 0 1 Y N N 46.994 9.957 -7.995 -5.685 -1.644 -0.042 C53 1BM 27 1BM N51 N51 N 0 1 Y N N 47.750 11.034 -7.698 -5.094 -2.867 -0.029 N51 1BM 28 1BM C50 C50 C 0 1 Y N N 48.031 10.943 -6.284 -3.801 -2.730 -0.005 C50 1BM 29 1BM C55 C55 C 0 1 Y N N 46.496 9.629 -9.248 -7.016 -1.220 -0.067 C55 1BM 30 1BM C56 C56 C 0 1 Y N N 45.716 8.479 -9.350 -7.304 0.127 -0.073 C56 1BM 31 1BM C58 C58 C 0 1 Y N N 45.443 7.688 -8.231 -6.282 1.065 -0.056 C58 1BM 32 1BM HO21 HO21 H 0 0 N N N 51.447 8.733 1.376 3.469 3.021 -2.960 HO21 1BM 33 1BM H13 H13 H 0 1 N N N 49.298 10.472 3.627 4.102 4.480 -0.555 H13 1BM 34 1BM H16 H16 H 0 1 N N N 47.630 12.067 2.728 2.562 5.379 1.140 H16 1BM 35 1BM H191 1H19 H 0 0 N N N 46.581 12.106 -0.779 -0.544 5.341 1.277 H191 1BM 36 1BM H192 2H19 H 0 0 N N N 47.576 13.488 -0.205 -0.592 3.753 2.078 H192 1BM 37 1BM H193 3H19 H 0 0 N N N 46.300 12.798 0.855 0.635 4.952 2.552 H193 1BM 38 1BM H14 H14 H 0 1 N N N 50.410 9.428 -0.367 1.171 1.585 -1.690 H14 1BM 39 1BM HN3 HN3 H 0 1 N N N 49.058 11.824 -1.990 -1.435 2.935 0.164 HN3 1BM 40 1BM H9 H9 H 0 1 N N N 47.685 8.639 -0.757 1.298 0.561 0.091 H9 1BM 41 1BM HN10 HN10 H 0 0 N N N 45.579 6.739 -2.522 1.031 -3.053 0.011 HN10 1BM 42 1BM H271 1H27 H 0 0 N N N 45.812 5.410 -0.864 2.624 -1.045 1.183 H271 1BM 43 1BM H272 2H27 H 0 0 N N N 46.226 7.118 -0.247 2.748 -0.885 -0.586 H272 1BM 44 1BM H301 1H30 H 0 0 N N N 47.732 5.631 0.799 3.373 -3.324 -0.701 H301 1BM 45 1BM H302 2H30 H 0 0 N N N 48.647 6.379 -0.555 3.395 -3.358 1.078 H302 1BM 46 1BM H361 1H36 H 0 0 N N N 46.918 3.380 0.535 5.302 -2.669 2.200 H361 1BM 47 1BM H362 2H36 H 0 0 N N N 48.739 3.140 0.677 4.394 -1.159 1.946 H362 1BM 48 1BM H421 1H42 H 0 0 N N N 46.809 1.399 -0.418 6.413 -0.109 0.963 H421 1BM 49 1BM H422 2H42 H 0 0 N N N 48.598 1.261 -0.496 6.734 -0.688 2.616 H422 1BM 50 1BM H423 3H42 H 0 0 N N N 47.704 2.090 -1.814 7.322 -1.618 1.217 H423 1BM 51 1BM H351 1H35 H 0 0 N N N 47.806 4.776 -2.882 6.830 -3.023 0.051 H351 1BM 52 1BM H352 2H35 H 0 0 N N N 48.647 3.219 -2.491 5.553 -4.165 0.533 H352 1BM 53 1BM H381 1H38 H 0 0 N N N 50.670 4.331 -1.987 6.318 -4.528 -1.823 H381 1BM 54 1BM H382 2H38 H 0 0 N N N 49.864 5.933 -1.880 4.594 -4.095 -1.728 H382 1BM 55 1BM H383 3H38 H 0 0 N N N 50.063 5.132 -3.476 5.792 -2.875 -2.222 H383 1BM 56 1BM H54 H54 H 0 1 N N N 45.715 7.436 -6.103 -4.173 1.399 -0.017 H54 1BM 57 1BM H50 H50 H 0 1 N N N 48.624 11.634 -5.704 -3.092 -3.545 0.009 H50 1BM 58 1BM H55 H55 H 0 1 N N N 46.705 10.242 -10.112 -7.816 -1.945 -0.081 H55 1BM 59 1BM H56 H56 H 0 1 N N N 45.315 8.194 -10.311 -8.332 0.454 -0.092 H56 1BM 60 1BM H58 H58 H 0 1 N N N 44.841 6.798 -8.341 -6.522 2.118 -0.062 H58 1BM 61 # 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 1BM O21 C17 SING N N 1 1BM O21 HO21 SING N N 2 1BM C17 C13 DOUB Y N 3 1BM C17 C14 SING Y N 4 1BM C13 C16 SING Y N 5 1BM C13 H13 SING N N 6 1BM C16 C15 DOUB Y N 7 1BM C16 H16 SING N N 8 1BM C15 C19 SING N N 9 1BM C15 C11 SING Y N 10 1BM C19 H191 SING N N 11 1BM C19 H192 SING N N 12 1BM C19 H193 SING N N 13 1BM C14 C11 DOUB Y N 14 1BM C14 H14 SING N N 15 1BM C11 N3 SING N N 16 1BM N3 C2 SING N N 17 1BM N3 HN3 SING N N 18 1BM C2 N1 DOUB Y N 19 1BM C2 C9 SING Y N 20 1BM N1 C5 SING Y N 21 1BM C9 C8 DOUB Y N 22 1BM C9 H9 SING N N 23 1BM C8 N10 SING N N 24 1BM C8 N6 SING Y N 25 1BM N10 C27 SING N N 26 1BM N10 HN10 SING N N 27 1BM C27 C30 SING N N 28 1BM C27 H271 SING N N 29 1BM C27 H272 SING N N 30 1BM C30 N34 SING N N 31 1BM C30 H301 SING N N 32 1BM C30 H302 SING N N 33 1BM N34 C36 SING N N 34 1BM N34 C35 SING N N 35 1BM C36 C42 SING N N 36 1BM C36 H361 SING N N 37 1BM C36 H362 SING N N 38 1BM C42 H421 SING N N 39 1BM C42 H422 SING N N 40 1BM C42 H423 SING N N 41 1BM C35 C38 SING N N 42 1BM C35 H351 SING N N 43 1BM C35 H352 SING N N 44 1BM C38 H381 SING N N 45 1BM C38 H382 SING N N 46 1BM C38 H383 SING N N 47 1BM N6 C5 DOUB Y N 48 1BM C5 N7 SING Y N 49 1BM N7 C49 SING Y N 50 1BM N7 C50 SING Y N 51 1BM C49 C54 SING Y N 52 1BM C49 C53 DOUB Y N 53 1BM C54 C58 DOUB Y N 54 1BM C54 H54 SING N N 55 1BM C53 N51 SING Y N 56 1BM C53 C55 SING Y N 57 1BM N51 C50 DOUB Y N 58 1BM C50 H50 SING N N 59 1BM C55 C56 DOUB Y N 60 1BM C55 H55 SING N N 61 1BM C56 C58 SING Y N 62 1BM C56 H56 SING N N 63 1BM C58 H58 SING N N 64 # 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 1BM SMILES ACDLabs 10.04 "Oc1cc(c(cc1)C)Nc2nc(nc(NCCN(CC)CC)c2)n3c4ccccc4nc3" 1BM SMILES_CANONICAL CACTVS 3.341 "CCN(CC)CCNc1cc(Nc2cc(O)ccc2C)nc(n1)n3cnc4ccccc34" 1BM SMILES CACTVS 3.341 "CCN(CC)CCNc1cc(Nc2cc(O)ccc2C)nc(n1)n3cnc4ccccc34" 1BM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCN(CC)CCNc1cc(nc(n1)n2cnc3c2cccc3)Nc4cc(ccc4C)O" 1BM SMILES "OpenEye OEToolkits" 1.5.0 "CCN(CC)CCNc1cc(nc(n1)n2cnc3c2cccc3)Nc4cc(ccc4C)O" 1BM InChI InChI 1.03 "InChI=1S/C24H29N7O/c1-4-30(5-2)13-12-25-22-15-23(27-20-14-18(32)11-10-17(20)3)29-24(28-22)31-16-26-19-8-6-7-9-21(19)31/h6-11,14-16,32H,4-5,12-13H2,1-3H3,(H2,25,27,28,29)" 1BM InChIKey InChI 1.03 OAILDJYOGMMAOQ-UHFFFAOYSA-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 1BM "SYSTEMATIC NAME" ACDLabs 10.04 "3-{[2-(1H-benzimidazol-1-yl)-6-{[2-(diethylamino)ethyl]amino}pyrimidin-4-yl]amino}-4-methylphenol" 1BM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[[2-(benzimidazol-1-yl)-6-(2-diethylaminoethylamino)pyrimidin-4-yl]amino]-4-methyl-phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1BM "Create component" 2006-07-19 RCSB 1BM "Modify aromatic_flag" 2011-06-04 RCSB 1BM "Modify descriptor" 2011-06-04 RCSB #