data_4A5 # _chem_comp.id 4A5 _chem_comp.name "(4-bromo-3-cyclopropyl-1H-pyrazol-1-yl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 Br N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-19 _chem_comp.pdbx_modified_date 2015-05-01 _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 245.073 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4A5 _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 4Y2V _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 4A5 C5 C1 C 0 1 Y N N -16.532 -11.069 71.613 -0.244 1.333 0.304 C5 4A5 1 4A5 C4 C2 C 0 1 Y N N -16.711 -11.120 70.245 0.803 0.485 0.168 C4 4A5 2 4A5 C1 C3 C 0 1 Y N N -16.371 -9.811 69.824 0.323 -0.820 0.326 C1 4A5 3 4A5 C10 C4 C 0 1 N N N -15.349 -7.749 73.016 -3.645 0.456 -0.226 C10 4A5 4 4A5 C8 C5 C 0 1 N N N -16.730 -7.882 68.242 0.775 -3.106 -0.818 C8 4A5 5 4A5 C9 C6 C 0 1 N N N -17.700 -8.946 67.811 0.470 -3.391 0.654 C9 4A5 6 4A5 C6 C7 C 0 1 N N N -16.389 -9.314 68.401 1.148 -2.079 0.253 C6 4A5 7 4A5 C7 C8 C 0 1 N N N -15.777 -9.199 73.174 -2.702 1.103 0.755 C7 4A5 8 4A5 N3 N1 N 0 1 Y N N -16.009 -8.990 70.805 -0.965 -0.758 0.550 N3 4A5 9 4A5 N2 N2 N 0 1 Y N N -16.113 -9.785 71.885 -1.347 0.590 0.540 N2 4A5 10 4A5 O12 O1 O 0 1 N N N -14.835 -7.243 72.037 -3.228 -0.351 -1.023 O12 4A5 11 4A5 O13 O2 O 0 1 N N N -15.617 -6.993 74.111 -4.949 0.776 -0.215 O13 4A5 12 4A5 BR1 BR1 BR 0 0 N N N -17.280 -12.546 69.086 2.595 0.978 -0.177 BR1 4A5 13 4A5 H1 H1 H 0 1 N N N -16.688 -11.869 72.322 -0.204 2.410 0.240 H1 4A5 14 4A5 H2 H2 H 0 1 N N N -16.210 -7.272 67.488 1.587 -3.667 -1.282 H2 4A5 15 4A5 H3 H3 H 0 1 N N N -16.946 -7.265 69.127 -0.066 -2.871 -1.470 H3 4A5 16 4A5 H4 H4 H 0 1 N N N -18.627 -9.111 68.380 -0.572 -3.344 0.971 H4 4A5 17 4A5 H5 H5 H 0 1 N N N -17.891 -9.118 66.741 1.082 -4.139 1.159 H5 4A5 18 4A5 H6 H6 H 0 1 N N N -15.631 -9.730 67.722 2.204 -1.964 0.494 H6 4A5 19 4A5 H7 H7 H 0 1 N N N -16.658 -9.245 73.831 -2.709 2.183 0.608 H7 4A5 20 4A5 H8 H8 H 0 1 N N N -14.953 -9.771 73.626 -3.021 0.873 1.772 H8 4A5 21 4A5 H9 H9 H 0 1 N N N -15.345 -6.097 73.952 -5.515 0.335 -0.863 H9 4A5 22 # 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 4A5 C9 C8 SING N N 1 4A5 C9 C6 SING N N 2 4A5 C8 C6 SING N N 3 4A5 C6 C1 SING N N 4 4A5 BR1 C4 SING N N 5 4A5 C1 C4 SING Y N 6 4A5 C1 N3 DOUB Y N 7 4A5 C4 C5 DOUB Y N 8 4A5 N3 N2 SING Y N 9 4A5 C5 N2 SING Y N 10 4A5 N2 C7 SING N N 11 4A5 O12 C10 DOUB N N 12 4A5 C10 C7 SING N N 13 4A5 C10 O13 SING N N 14 4A5 C5 H1 SING N N 15 4A5 C8 H2 SING N N 16 4A5 C8 H3 SING N N 17 4A5 C9 H4 SING N N 18 4A5 C9 H5 SING N N 19 4A5 C6 H6 SING N N 20 4A5 C7 H7 SING N N 21 4A5 C7 H8 SING N N 22 4A5 O13 H9 SING N N 23 # 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 4A5 SMILES ACDLabs 12.01 "O=C(O)Cn1nc(c(Br)c1)C2CC2" 4A5 InChI InChI 1.03 "InChI=1S/C8H9BrN2O2/c9-6-3-11(4-7(12)13)10-8(6)5-1-2-5/h3,5H,1-2,4H2,(H,12,13)" 4A5 InChIKey InChI 1.03 DLIOLRMWZAEYPN-UHFFFAOYSA-N 4A5 SMILES_CANONICAL CACTVS 3.385 "OC(=O)Cn1cc(Br)c(n1)C2CC2" 4A5 SMILES CACTVS 3.385 "OC(=O)Cn1cc(Br)c(n1)C2CC2" 4A5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1c(c(nn1CC(=O)O)C2CC2)Br" 4A5 SMILES "OpenEye OEToolkits" 1.9.2 "c1c(c(nn1CC(=O)O)C2CC2)Br" # 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 4A5 "SYSTEMATIC NAME" ACDLabs 12.01 "(4-bromo-3-cyclopropyl-1H-pyrazol-1-yl)acetic acid" 4A5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(4-bromanyl-3-cyclopropyl-pyrazol-1-yl)ethanoic 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 4A5 "Create component" 2015-02-19 RCSB 4A5 "Initial release" 2015-05-06 RCSB #