data_BPO # _chem_comp.id BPO _chem_comp.name "3-[(Z)-AMINO(IMINO)METHYL]-N-[2-(4-BENZOYL-1-PIPERIDINYL)-2-OXO-1-PHENYLETHYL]BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H28 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-07-18 _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 468.547 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BPO _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 1EB2 _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 BPO C22 C22 C 0 1 Y N N 12.569 -12.751 24.112 0.595 0.145 -6.462 C22 BPO 1 BPO C1 C1 C 0 1 Y N N 12.871 -3.782 24.248 -0.276 -1.481 4.932 C1 BPO 2 BPO N1 N1 N 0 1 N N N 12.174 -2.934 29.269 1.466 0.615 9.225 N1 BPO 3 BPO C2 C2 C 0 1 Y N N 13.197 -3.010 26.547 0.280 -1.063 7.224 C2 BPO 4 BPO C7 C7 C 0 1 N N R 8.761 -6.307 23.003 -0.216 -0.238 0.798 C7 BPO 5 BPO C6 C6 C 0 1 N N N 8.031 -7.620 23.461 -0.183 -1.461 -0.081 C6 BPO 6 BPO C5 C5 C 0 1 Y N N 11.595 -4.271 24.623 0.314 -0.271 4.562 C5 BPO 7 BPO C4 C4 C 0 1 Y N N 11.131 -4.153 25.941 0.886 0.547 5.534 C4 BPO 8 BPO C3 C3 C 0 1 Y N N 11.942 -3.511 26.910 0.874 0.148 6.867 C3 BPO 9 BPO C11 C11 C 0 1 Y N N 7.429 -4.170 23.194 -1.356 1.750 -0.206 C11 BPO 10 BPO C10 C10 C 0 1 Y N N 7.668 -5.364 22.502 -1.455 0.564 0.497 C10 BPO 11 BPO C9 C9 C 0 1 N N N 11.381 -3.409 28.285 1.484 1.009 7.905 C9 BPO 12 BPO C8 C8 C 0 1 N N N 10.713 -4.935 23.583 0.327 0.142 3.142 C8 BPO 13 BPO C12 C12 C 0 1 Y N N 6.439 -3.287 22.771 -2.493 2.487 -0.482 C12 BPO 14 BPO C17 C17 C 0 1 N N N 9.554 -11.047 24.218 -0.381 -2.096 -3.548 C17 BPO 15 BPO C16 C16 C 0 1 N N N 8.551 -9.903 24.158 0.269 -2.537 -2.233 C16 BPO 16 BPO C14 C14 C 0 1 Y N N 5.895 -4.823 20.964 -3.827 0.851 0.646 C14 BPO 17 BPO C13 C13 C 0 1 Y N N 5.667 -3.633 21.651 -3.728 2.037 -0.056 C13 BPO 18 BPO C15 C15 C 0 1 Y N N 6.893 -5.720 21.380 -2.691 0.112 0.918 C15 BPO 19 BPO C18 C18 C 0 1 N N N 10.998 -10.676 23.829 0.378 -0.892 -4.110 C18 BPO 20 BPO C19 C19 C 0 1 N N N 11.630 -11.964 23.246 -0.238 -0.477 -5.421 C19 BPO 21 BPO C20 C20 C 0 1 N N N 11.015 -9.763 22.563 0.300 0.270 -3.118 C20 BPO 22 BPO C C C 0 1 Y N N 13.659 -3.161 25.233 -0.289 -1.868 6.257 C BPO 23 BPO O O O 0 1 N N N 6.878 -7.679 23.825 -0.619 -2.515 0.330 O BPO 24 BPO O1 O1 O 0 1 N N N 11.006 -4.750 22.400 0.842 1.196 2.821 O1 BPO 25 BPO N N N 0 1 N N N 9.597 -5.689 24.025 -0.229 -0.648 2.204 N BPO 26 BPO N2 N2 N 0 1 N N N 10.041 -3.503 28.331 2.038 2.140 7.570 N2 BPO 27 BPO N3 N3 N 0 1 N N N 8.827 -8.772 23.281 0.329 -1.383 -1.325 N3 BPO 28 BPO O2 O2 O 0 1 N N N 11.348 -12.287 22.110 -1.421 -0.655 -5.618 O2 BPO 29 BPO C21 C21 C 0 1 N N N 10.214 -8.498 22.857 0.953 -0.141 -1.801 C21 BPO 30 BPO C23 C23 C 0 1 Y N N 13.392 -13.717 23.490 0.026 0.532 -7.679 C23 BPO 31 BPO C24 C24 C 0 1 Y N N 14.249 -14.442 24.304 0.814 1.115 -8.649 C24 BPO 32 BPO C25 C25 C 0 1 Y N N 14.343 -14.273 25.688 2.164 1.316 -8.421 C25 BPO 33 BPO C26 C26 C 0 1 Y N N 13.537 -13.315 26.283 2.734 0.936 -7.219 C26 BPO 34 BPO C27 C27 C 0 1 Y N N 12.661 -12.567 25.492 1.959 0.358 -6.236 C27 BPO 35 BPO H1 H1 H 0 1 N N N 13.236 -3.886 23.212 -0.723 -2.115 4.181 H1 BPO 36 BPO HN11 1HN1 H 0 0 N N N 11.758 -2.858 30.288 1.866 1.180 9.905 HN11 BPO 37 BPO HN12 2HN1 H 0 0 N N N 13.274 -2.857 29.231 1.050 -0.224 9.475 HN12 BPO 38 BPO H2 H2 H 0 1 N N N 13.823 -2.496 27.296 0.267 -1.372 8.259 H2 BPO 39 BPO H7 H7 H 0 1 N N N 9.414 -6.564 22.137 0.667 0.371 0.606 H7 BPO 40 BPO H4 H4 H 0 1 N N N 10.143 -4.556 26.221 1.343 1.484 5.252 H4 BPO 41 BPO H11 H11 H 0 1 N N N 8.032 -3.926 24.085 -0.391 2.102 -0.539 H11 BPO 42 BPO H12 H12 H 0 1 N N N 6.265 -2.337 23.304 -2.415 3.414 -1.031 H12 BPO 43 BPO H171 1H17 H 0 0 N N N 9.198 -11.902 23.598 -0.345 -2.916 -4.265 H171 BPO 44 BPO H172 2H17 H 0 0 N N N 9.538 -11.518 25.229 -1.419 -1.817 -3.365 H172 BPO 45 BPO H161 1H16 H 0 0 N N N 7.547 -10.317 23.906 1.277 -2.901 -2.428 H161 BPO 46 BPO H162 2H16 H 0 0 N N N 8.376 -9.523 25.191 -0.325 -3.329 -1.778 H162 BPO 47 BPO H14 H14 H 0 1 N N N 5.282 -5.065 20.079 -4.793 0.499 0.979 H14 BPO 48 BPO H13 H13 H 0 1 N N N 4.868 -2.953 21.310 -4.616 2.613 -0.271 H13 BPO 49 BPO H15 H15 H 0 1 N N N 7.064 -6.670 20.847 -2.768 -0.814 1.467 H15 BPO 50 BPO H18 H18 H 0 1 N N N 11.582 -10.252 24.679 1.421 -1.164 -4.269 H18 BPO 51 BPO H201 1H20 H 0 0 N N N 10.654 -10.293 21.651 0.821 1.134 -3.530 H201 BPO 52 BPO H202 2H20 H 0 0 N N N 12.050 -9.540 22.213 -0.743 0.526 -2.939 H202 BPO 53 BPO H H H 0 1 N N N 14.661 -2.785 24.966 -0.746 -2.805 6.539 H BPO 54 BPO HA HA H 0 1 N N N 9.387 -5.795 25.018 -0.640 -1.488 2.460 HA BPO 55 BPO HB HB H 0 1 N N N 9.393 -3.891 27.527 2.050 2.417 6.641 HB BPO 56 BPO H211 1H21 H 0 0 N N N 10.739 -7.861 23.607 0.813 0.646 -1.061 H211 BPO 57 BPO H212 2H21 H 0 0 N N N 10.232 -7.806 21.983 2.018 -0.311 -1.958 H212 BPO 58 BPO H23 H23 H 0 1 N N N 13.354 -13.887 22.401 -1.026 0.375 -7.859 H23 BPO 59 BPO H24 H24 H 0 1 N N N 14.896 -15.199 23.830 0.376 1.414 -9.590 H24 BPO 60 BPO H25 H25 H 0 1 N N N 15.038 -14.884 26.289 2.776 1.772 -9.185 H25 BPO 61 BPO H26 H26 H 0 1 N N N 13.587 -13.145 27.372 3.788 1.096 -7.048 H26 BPO 62 BPO H27 H27 H 0 1 N N N 12.022 -11.807 25.973 2.405 0.062 -5.298 H27 BPO 63 # 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 BPO C22 C19 SING N N 1 BPO C22 C23 DOUB Y N 2 BPO C22 C27 SING Y N 3 BPO C1 C5 DOUB Y N 4 BPO C1 C SING Y N 5 BPO C1 H1 SING N N 6 BPO N1 C9 SING N N 7 BPO N1 HN11 SING N N 8 BPO N1 HN12 SING N N 9 BPO C2 C3 SING Y N 10 BPO C2 C DOUB Y N 11 BPO C2 H2 SING N N 12 BPO C7 C6 SING N N 13 BPO C7 C10 SING N N 14 BPO C7 N SING N N 15 BPO C7 H7 SING N N 16 BPO C6 O DOUB N N 17 BPO C6 N3 SING N N 18 BPO C5 C4 SING Y N 19 BPO C5 C8 SING N N 20 BPO C4 C3 DOUB Y N 21 BPO C4 H4 SING N N 22 BPO C3 C9 SING N N 23 BPO C11 C10 DOUB Y N 24 BPO C11 C12 SING Y N 25 BPO C11 H11 SING N N 26 BPO C10 C15 SING Y N 27 BPO C9 N2 DOUB N E 28 BPO C8 O1 DOUB N N 29 BPO C8 N SING N N 30 BPO C12 C13 DOUB Y N 31 BPO C12 H12 SING N N 32 BPO C17 C16 SING N N 33 BPO C17 C18 SING N N 34 BPO C17 H171 SING N N 35 BPO C17 H172 SING N N 36 BPO C16 N3 SING N N 37 BPO C16 H161 SING N N 38 BPO C16 H162 SING N N 39 BPO C14 C13 SING Y N 40 BPO C14 C15 DOUB Y N 41 BPO C14 H14 SING N N 42 BPO C13 H13 SING N N 43 BPO C15 H15 SING N N 44 BPO C18 C19 SING N N 45 BPO C18 C20 SING N N 46 BPO C18 H18 SING N N 47 BPO C19 O2 DOUB N N 48 BPO C20 C21 SING N N 49 BPO C20 H201 SING N N 50 BPO C20 H202 SING N N 51 BPO C H SING N N 52 BPO N HA SING N N 53 BPO N2 HB SING N N 54 BPO N3 C21 SING N N 55 BPO C21 H211 SING N N 56 BPO C21 H212 SING N N 57 BPO C23 C24 SING Y N 58 BPO C23 H23 SING N N 59 BPO C24 C25 DOUB Y N 60 BPO C24 H24 SING N N 61 BPO C25 C26 SING Y N 62 BPO C25 H25 SING N N 63 BPO C26 C27 DOUB Y N 64 BPO C26 H26 SING N N 65 BPO C27 H27 SING N N 66 # 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 BPO SMILES ACDLabs 10.04 "O=C(N2CCC(C(=O)c1ccccc1)CC2)C(c3ccccc3)NC(=O)c4cccc(C(=[N@H])N)c4" BPO SMILES_CANONICAL CACTVS 3.341 "NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N2CC[C@H](CC2)C(=O)c3ccccc3)c4ccccc4" BPO SMILES CACTVS 3.341 "NC(=N)c1cccc(c1)C(=O)N[CH](C(=O)N2CC[CH](CC2)C(=O)c3ccccc3)c4ccccc4" BPO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\c1cccc(c1)C(=O)N[C@H](c2ccccc2)C(=O)N3CCC(CC3)C(=O)c4ccccc4)/N" BPO SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(c1cccc(c1)C(=O)NC(c2ccccc2)C(=O)N3CCC(CC3)C(=O)c4ccccc4)N" BPO InChI InChI 1.03 "InChI=1S/C28H28N4O3/c29-26(30)22-12-7-13-23(18-22)27(34)31-24(19-8-3-1-4-9-19)28(35)32-16-14-21(15-17-32)25(33)20-10-5-2-6-11-20/h1-13,18,21,24H,14-17H2,(H3,29,30)(H,31,34)/t24-/m1/s1" BPO InChIKey InChI 1.03 SEXVRUMCMJFNTJ-XMMPIXPASA-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 BPO "SYSTEMATIC NAME" ACDLabs 10.04 "3-carbamimidoyl-N-{(1R)-2-oxo-1-phenyl-2-[4-(phenylcarbonyl)piperidin-1-yl]ethyl}benzamide" BPO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-carbamimidoyl-N-[(1R)-2-oxo-1-phenyl-2-[4-(phenylcarbonyl)piperidin-1-yl]ethyl]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 BPO "Create component" 2001-07-18 EBI BPO "Modify descriptor" 2011-06-04 RCSB #