data_UQ4 # _chem_comp.id UQ4 _chem_comp.name "N-(7-nitro-2,1,3-benzoxadiazol-4-yl)-beta-alanine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-27 _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 252.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UQ4 _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 Y _chem_comp.pdbx_model_coordinates_db_code 6X5I _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 UQ4 C02 C14 C 0 1 N N N Y N Y -4.779 -11.255 -22.104 ? ? ? C02 UQ4 1 UQ4 C50 C38 C 0 1 N N N N N N -4.257 -10.892 -20.752 ? ? ? C50 UQ4 2 UQ4 C51 C39 C 0 1 N N N N N N -2.944 -10.136 -20.839 ? ? ? C51 UQ4 3 UQ4 C53 C40 C 0 1 Y N N N N N -3.236 -7.830 -21.997 ? ? ? C53 UQ4 4 UQ4 C54 C41 C 0 1 Y N N N N N -2.584 -7.044 -21.068 ? ? ? C54 UQ4 5 UQ4 C55 C42 C 0 1 Y N N N N N -2.883 -5.671 -20.974 ? ? ? C55 UQ4 6 UQ4 C56 C43 C 0 1 Y N N N N N -3.809 -5.112 -21.841 ? ? ? C56 UQ4 7 UQ4 C60 C44 C 0 1 Y N N N N N -4.447 -5.890 -22.787 ? ? ? C60 UQ4 8 UQ4 C64 C45 C 0 1 Y N N N N N -4.154 -7.271 -22.872 ? ? ? C64 UQ4 9 UQ4 N52 N6 N 0 1 N N N N N N -2.919 -9.305 -22.080 ? ? ? N52 UQ4 10 UQ4 N57 N7 N 1 1 N N N N N N -4.104 -3.671 -21.767 ? ? ? N57 UQ4 11 UQ4 N61 N8 N 0 1 Y N N N N N -5.372 -5.646 -23.741 ? ? ? N61 UQ4 12 UQ4 N63 N9 N 0 1 Y N N N N N -4.930 -7.768 -23.863 ? ? ? N63 UQ4 13 UQ4 O01 O1 O 0 1 N N N Y N Y -4.447 -10.589 -23.026 ? ? ? O01 UQ4 14 UQ4 O58 O8 O 0 1 N N N N N N -4.673 -3.041 -22.880 ? ? ? O58 UQ4 15 UQ4 O59 O9 O -1 1 N N N N N N -3.841 -3.068 -20.793 ? ? ? O59 UQ4 16 UQ4 O62 O10 O 0 1 Y N N N N N -5.621 -6.771 -24.361 ? ? ? O62 UQ4 17 UQ4 H501 H42 H 0 0 N N N N N N -4.999 -10.260 -20.242 ? ? ? H501 UQ4 18 UQ4 H502 H43 H 0 0 N N N N N N -4.100 -11.813 -20.172 ? ? ? H502 UQ4 19 UQ4 H512 H44 H 0 0 N N N N N N -2.840 -9.483 -19.960 ? ? ? H512 UQ4 20 UQ4 H511 H45 H 0 0 N N N N N N -2.111 -10.853 -20.863 ? ? ? H511 UQ4 21 UQ4 H541 H46 H 0 0 N N N N N N -1.845 -7.482 -20.414 ? ? ? H541 UQ4 22 UQ4 H551 H47 H 0 0 N N N N N N -2.394 -5.058 -20.231 ? ? ? H551 UQ4 23 UQ4 H521 H52 H 0 0 N N N N N N -1.999 -9.383 -22.463 ? ? ? H521 UQ4 24 UQ4 OXT OXT O 0 1 N Y N Y N Y -5.664 -12.402 -22.299 ? ? ? OXT UQ4 25 UQ4 HXT HXT H 0 1 N Y N Y N Y -5.884 -12.480 -23.220 ? ? ? HXT UQ4 26 # 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 UQ4 C02 O01 DOUB N N 1 UQ4 C02 C50 SING N N 2 UQ4 C50 C51 SING N N 3 UQ4 C51 N52 SING N N 4 UQ4 C53 C64 SING Y N 5 UQ4 C53 N52 SING N N 6 UQ4 C53 C54 DOUB Y N 7 UQ4 C54 C55 SING Y N 8 UQ4 C55 C56 DOUB Y N 9 UQ4 C56 C60 SING Y N 10 UQ4 C56 N57 SING N N 11 UQ4 C60 N61 DOUB Y N 12 UQ4 C60 C64 SING Y N 13 UQ4 C64 N63 DOUB Y N 14 UQ4 N57 O58 DOUB N N 15 UQ4 N57 O59 SING N N 16 UQ4 N61 O62 SING Y N 17 UQ4 N63 O62 SING Y N 18 UQ4 C50 H501 SING N N 19 UQ4 C50 H502 SING N N 20 UQ4 C51 H512 SING N N 21 UQ4 C51 H511 SING N N 22 UQ4 C54 H541 SING N N 23 UQ4 C55 H551 SING N N 24 UQ4 N52 H521 SING N N 25 UQ4 C02 OXT SING N N 26 UQ4 OXT HXT 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 UQ4 SMILES ACDLabs 12.01 "C(=O)(CCNc1c2c(c(cc1)N(=O)=O)non2)O" UQ4 InChI InChI 1.03 "InChI=1S/C9H8N4O5/c14-7(15)3-4-10-5-1-2-6(13(16)17)9-8(5)11-18-12-9/h1-2,10H,3-4H2,(H,14,15)" UQ4 InChIKey InChI 1.03 MWTXZSDNHVFODA-UHFFFAOYSA-N UQ4 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCNc1ccc(c2nonc12)[N](=O)=O" UQ4 SMILES CACTVS 3.385 "OC(=O)CCNc1ccc(c2nonc12)[N](=O)=O" UQ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c2c(c1NCCC(=O)O)non2)N(=O)=O" UQ4 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c2c(c1NCCC(=O)O)non2)N(=O)=O" # 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 UQ4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(7-nitro-2,1,3-benzoxadiazol-4-yl)-beta-alanine" UQ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]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 UQ4 "Create component" 2020-05-27 RCSB UQ4 "Initial release" 2020-06-03 RCSB UQ4 "Modify backbone" 2023-11-03 PDBE #