data_BJQ # _chem_comp.id BJQ _chem_comp.name "[(2~{S})-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-10-06 _chem_comp.pdbx_modified_date 2018-02-23 _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 180.224 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BJQ _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 5N3I _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 BJQ N N1 N 1 1 N N N -30.483 25.445 -4.549 0.557 1.646 0.779 N BJQ 1 BJQ CA C1 C 0 1 N N S -29.841 25.065 -3.259 0.893 0.258 0.435 CA BJQ 2 BJQ C C2 C 0 1 N N N -30.263 23.646 -2.927 2.361 0.162 0.109 C BJQ 3 BJQ CB C3 C 0 1 N N N -30.257 26.003 -2.118 0.072 -0.180 -0.780 CB BJQ 4 BJQ CG C4 C 0 1 Y N N -31.749 26.186 -1.973 -1.391 -0.201 -0.416 CG BJQ 5 BJQ CD1 C5 C 0 1 Y N N -32.518 25.248 -1.298 -2.164 0.931 -0.591 CD1 BJQ 6 BJQ CD2 C6 C 0 1 Y N N -32.393 27.281 -2.531 -1.960 -1.356 0.088 CD2 BJQ 7 BJQ CE1 C7 C 0 1 Y N N -33.888 25.406 -1.176 -3.505 0.911 -0.257 CE1 BJQ 8 BJQ CE2 C8 C 0 1 Y N N -33.765 27.436 -2.412 -3.302 -1.376 0.422 CE2 BJQ 9 BJQ CZ C9 C 0 1 Y N N -34.511 26.504 -1.725 -4.073 -0.242 0.252 CZ BJQ 10 BJQ O O1 O 0 1 N N N -31.156 23.065 -3.466 2.978 1.155 -0.196 O BJQ 11 BJQ CM C10 C 0 1 N N N -29.856 21.803 -1.536 4.398 -1.044 -0.168 CM BJQ 12 BJQ OXT O2 O 0 1 N N N -29.512 23.142 -1.961 2.983 -1.026 0.158 OXT BJQ 13 BJQ HN2 H1 H 0 1 N N N -30.220 26.379 -4.791 0.768 2.247 -0.004 HN2 BJQ 14 BJQ H3 H2 H 0 1 N N N -30.183 24.818 -5.268 -0.426 1.710 0.997 H3 BJQ 15 BJQ HN1 H3 H 0 1 N N N -31.477 25.393 -4.454 1.099 1.934 1.580 HN1 BJQ 16 BJQ HA H4 H 0 1 N N N -28.747 25.100 -3.369 0.665 -0.391 1.280 HA BJQ 17 BJQ HBC2 H5 H 0 0 N N N -29.868 25.591 -1.175 0.232 0.522 -1.599 HBC2 BJQ 18 BJQ HBC1 H6 H 0 0 N N N -29.806 26.989 -2.302 0.384 -1.177 -1.090 HBC1 BJQ 19 BJQ HD1 H7 H 0 1 N N N -32.041 24.383 -0.862 -1.719 1.832 -0.989 HD1 BJQ 20 BJQ HD2 H8 H 0 1 N N N -31.817 28.022 -3.065 -1.357 -2.242 0.221 HD2 BJQ 21 BJQ HE1 H9 H 0 1 N N N -34.470 24.665 -0.648 -4.109 1.796 -0.394 HE1 BJQ 22 BJQ HE2 H10 H 0 1 N N N -34.251 28.290 -2.859 -3.747 -2.278 0.815 HE2 BJQ 23 BJQ HZ H11 H 0 1 N N N -35.578 26.634 -1.618 -5.121 -0.257 0.513 HZ BJQ 24 BJQ HMC3 H12 H 0 0 N N N -29.173 21.485 -0.735 4.541 -0.680 -1.185 HMC3 BJQ 25 BJQ HMC2 H13 H 0 0 N N N -30.890 21.792 -1.162 4.939 -0.401 0.527 HMC2 BJQ 26 BJQ HMC1 H14 H 0 0 N N N -29.767 21.114 -2.389 4.777 -2.063 -0.090 HMC1 BJQ 27 # 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 BJQ N CA SING N N 1 BJQ O C DOUB N N 2 BJQ CA C SING N N 3 BJQ CA CB SING N N 4 BJQ C OXT SING N N 5 BJQ CD2 CE2 DOUB Y N 6 BJQ CD2 CG SING Y N 7 BJQ CE2 CZ SING Y N 8 BJQ CB CG SING N N 9 BJQ CG CD1 DOUB Y N 10 BJQ OXT CM SING N N 11 BJQ CZ CE1 DOUB Y N 12 BJQ CD1 CE1 SING Y N 13 BJQ N HN2 SING N N 14 BJQ N H3 SING N N 15 BJQ N HN1 SING N N 16 BJQ CA HA SING N N 17 BJQ CB HBC2 SING N N 18 BJQ CB HBC1 SING N N 19 BJQ CD1 HD1 SING N N 20 BJQ CD2 HD2 SING N N 21 BJQ CE1 HE1 SING N N 22 BJQ CE2 HE2 SING N N 23 BJQ CZ HZ SING N N 24 BJQ CM HMC3 SING N N 25 BJQ CM HMC2 SING N N 26 BJQ CM HMC1 SING N N 27 # 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 BJQ InChI InChI 1.03 "InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/p+1/t9-/m0/s1" BJQ InChIKey InChI 1.03 VSDUZFOSJDMAFZ-VIFPVBQESA-O BJQ SMILES_CANONICAL CACTVS 3.385 "COC(=O)[C@@H]([NH3+])Cc1ccccc1" BJQ SMILES CACTVS 3.385 "COC(=O)[CH]([NH3+])Cc1ccccc1" BJQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)[C@H](Cc1ccccc1)[NH3+]" BJQ SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)C(Cc1ccccc1)[NH3+]" # 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 BJQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{S})-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BJQ "Create component" 2017-10-06 EBI BJQ "Initial release" 2018-02-28 RCSB #