data_BP5 # _chem_comp.id BP5 _chem_comp.name "3-(2,2'-BIPYRIDIN-5-YL)-L-ALANINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C13 H13 N3 O2" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-05-23 _chem_comp.pdbx_modified_date 2023-11-03 _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 243.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BP5 _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 ? _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 BP5 C9 C9 C 0 1 Y N N N N N -22.020 -9.884 21.951 -1.095 -0.086 0.650 C9 BP5 1 BP5 C8 C8 C 0 1 Y N N N N N -22.776 -8.717 21.779 -0.434 1.133 0.714 C8 BP5 2 BP5 C7 C7 C 0 1 Y N N N N N -22.432 -7.593 22.572 0.934 1.154 0.504 C7 BP5 3 BP5 C6 C6 C 0 1 Y N N N N N -21.365 -7.685 23.511 1.597 -0.042 0.237 C6 BP5 4 BP5 C5 C5 C 0 1 Y N N N N N -19.850 -4.277 25.316 5.755 0.008 -0.402 C5 BP5 5 BP5 C4 C4 C 0 1 Y N N N N N -19.095 -5.405 25.031 5.034 1.158 -0.133 C4 BP5 6 BP5 C3 C3 C 0 1 Y N N N N N -20.951 -6.554 24.188 3.063 -0.036 0.010 C3 BP5 7 BP5 C2 C2 C 0 1 Y N N N N N -21.741 -5.425 24.415 3.726 -1.231 -0.257 C2 BP5 8 BP5 C1 C1 C 0 1 Y N N N N N -21.198 -4.270 24.994 5.094 -1.210 -0.467 C1 BP5 9 BP5 C12 C12 C 0 1 N N N N N N -22.247 -11.189 21.094 -2.584 -0.156 0.872 C12 BP5 10 BP5 C11 C11 C 0 1 Y N N N N N -20.957 -9.892 22.868 -0.375 -1.234 0.375 C11 BP5 11 BP5 N1 N1 N 0 1 Y N N N N N -19.643 -6.496 24.468 3.732 1.109 0.063 N1 BP5 12 BP5 N2 N2 N 0 1 Y N N N N N -20.622 -8.828 23.624 0.928 -1.186 0.185 N2 BP5 13 BP5 CA C13 C 0 1 N N S Y N N -23.682 -11.581 20.843 -3.307 0.014 -0.465 C13 BP5 14 BP5 C C14 C 0 1 N N N Y N Y -23.677 -12.642 19.718 -4.788 -0.179 -0.263 C14 BP5 15 BP5 OXT O1 O 0 1 N Y N Y N Y -24.283 -13.737 19.928 -5.299 -1.418 -0.182 O1 BP5 16 BP5 O O2 O 0 1 N N N Y N Y -23.035 -12.353 18.685 -5.516 0.781 -0.174 O2 BP5 17 BP5 N N N 0 1 N N N Y Y N -24.120 -12.153 22.130 -3.056 1.362 -0.990 N BP5 18 BP5 H8 H8 H 0 1 N N N N N N -23.589 -8.675 21.070 -0.975 2.044 0.923 H8 BP5 19 BP5 H7 H7 H 0 1 N N N N N N -22.979 -6.668 22.464 1.480 2.085 0.546 H7 BP5 20 BP5 H5 H5 H 0 1 N N N N N N -19.394 -3.416 25.782 6.821 0.059 -0.566 H5 BP5 21 BP5 H4 H4 H 0 1 N N N N N N -18.041 -5.407 25.267 5.545 2.108 -0.082 H4 BP5 22 BP5 H3 H2 H 0 1 N N N N N N -22.785 -5.442 24.140 3.180 -2.162 -0.299 H2 BP5 23 BP5 H1 H1 H 0 1 N N N N N N -21.811 -3.401 25.183 5.635 -2.121 -0.676 H1 BP5 24 BP5 H121 H121 H 0 0 N N N N N N -21.765 -11.037 20.117 -2.841 -1.123 1.305 H121 BP5 25 BP5 H122 H122 H 0 0 N N N N N N -21.758 -12.024 21.618 -2.888 0.639 1.553 H122 BP5 26 BP5 H11 H11 H 0 1 N N N N N N -20.378 -10.798 22.973 -0.886 -2.184 0.320 H11 BP5 27 BP5 HA H13 H 0 1 N N N Y N N -24.289 -10.710 20.555 -2.938 -0.727 -1.174 H13 BP5 28 BP5 HXT HO1 H 0 1 N Y N Y N Y -24.175 -14.308 19.177 -6.254 -1.491 -0.052 HO1 BP5 29 BP5 H HN1 H 0 1 N N N Y Y N -25.074 -12.445 22.058 -3.470 1.478 -1.903 HN1 BP5 30 BP5 H2 HN2 H 0 1 N Y N Y Y N -23.547 -12.940 22.357 -3.390 2.068 -0.350 HN2 BP5 31 # 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 BP5 C9 C12 SING N N 1 BP5 C9 C8 DOUB Y N 2 BP5 C9 C11 SING Y N 3 BP5 C8 C7 SING Y N 4 BP5 C8 H8 SING N N 5 BP5 C7 C6 DOUB Y N 6 BP5 C7 H7 SING N N 7 BP5 C6 N2 SING Y N 8 BP5 C6 C3 SING N N 9 BP5 C5 C1 DOUB Y N 10 BP5 C5 C4 SING Y N 11 BP5 C5 H5 SING N N 12 BP5 C4 N1 DOUB Y N 13 BP5 C4 H4 SING N N 14 BP5 C3 C2 DOUB Y N 15 BP5 C3 N1 SING Y N 16 BP5 C2 C1 SING Y N 17 BP5 C2 H3 SING N N 18 BP5 C1 H1 SING N N 19 BP5 C12 CA SING N N 20 BP5 C12 H121 SING N N 21 BP5 C12 H122 SING N N 22 BP5 C11 N2 DOUB Y N 23 BP5 C11 H11 SING N N 24 BP5 CA C SING N N 25 BP5 CA N SING N N 26 BP5 CA HA SING N N 27 BP5 C O DOUB N N 28 BP5 C OXT SING N N 29 BP5 OXT HXT SING N N 30 BP5 N H SING N N 31 BP5 N H2 SING N N 32 # 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 BP5 SMILES ACDLabs 12.01 "O=C(O)C(N)Cc2cnc(c1ncccc1)cc2" BP5 InChI InChI 1.03 "InChI=1S/C13H13N3O2/c14-10(13(17)18)7-9-4-5-12(16-8-9)11-3-1-2-6-15-11/h1-6,8,10H,7,14H2,(H,17,18)/t10-/m0/s1" BP5 InChIKey InChI 1.03 VWTQURBMIRJISI-JTQLQIEISA-N BP5 SMILES_CANONICAL CACTVS 3.370 "N[C@@H](Cc1ccc(nc1)c2ccccn2)C(O)=O" BP5 SMILES CACTVS 3.370 "N[CH](Cc1ccc(nc1)c2ccccn2)C(O)=O" BP5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccnc(c1)c2ccc(cn2)C[C@@H](C(=O)O)N" BP5 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccnc(c1)c2ccc(cn2)CC(C(=O)O)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 BP5 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(2,2'-bipyridin-5-yl)-L-alanine" BP5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-(6-pyridin-2-ylpyridin-3-yl)propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BP5 "Create component" 2007-05-23 RCSB BP5 "Modify aromatic_flag" 2011-06-04 RCSB BP5 "Modify descriptor" 2011-06-04 RCSB BP5 "Modify linking type" 2013-01-31 RCSB BP5 "Modify internal type" 2013-01-31 RCSB BP5 "Modify parent residue" 2013-01-31 RCSB BP5 "Modify leaving atom flag" 2013-01-31 RCSB BP5 "Modify backbone" 2023-11-03 PDBE #