data_XXB # _chem_comp.id XXB _chem_comp.name "1-butyl-1H-pyrazole-5-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-09-07 _chem_comp.pdbx_modified_date 2011-09-16 _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 168.193 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XXB _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 3TOD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 XXB C1 C1 C 0 1 N N N 13.736 14.765 15.529 -1.315 -1.472 -0.002 C1 XXB 1 XXB N1 N1 N 0 1 Y N N 11.150 14.765 15.552 -0.421 0.875 0.363 N1 XXB 2 XXB O1 O1 O 0 1 N N N 14.199 13.638 15.506 -2.258 -2.136 -0.385 O1 XXB 3 XXB C2 C2 C 0 1 Y N N 12.361 15.341 15.771 -1.390 -0.004 -0.031 C2 XXB 4 XXB N2 N2 N 0 1 Y N N 10.112 15.591 16.007 -0.836 2.079 0.194 N2 XXB 5 XXB O2 O2 O 0 1 N N N 14.461 15.697 16.107 -0.203 -2.081 0.456 O2 XXB 6 XXB C3 C3 C 0 1 Y N N 12.076 16.561 16.419 -2.457 0.765 -0.465 C3 XXB 7 XXB C4 C4 C 0 1 Y N N 10.702 16.687 16.523 -2.048 2.091 -0.299 C4 XXB 8 XXB C5 C5 C 0 1 N N N 10.707 13.491 14.947 0.890 0.502 0.901 C5 XXB 9 XXB C6 C6 C 0 1 N N N 10.366 13.711 13.481 1.893 0.367 -0.246 C6 XXB 10 XXB C7 C7 C 0 1 N N N 11.262 12.948 12.512 3.261 -0.023 0.317 C7 XXB 11 XXB C8 C8 C 0 1 N N N 12.139 13.921 11.748 4.264 -0.159 -0.831 C8 XXB 12 XXB HO2 HO2 H 0 1 N N N 15.270 15.316 16.428 -0.202 -3.048 0.460 HO2 XXB 13 XXB H3 H3 H 0 1 N N N 12.805 17.275 16.773 -3.403 0.415 -0.850 H3 XXB 14 XXB H4 H4 H 0 1 N N N 10.183 17.532 16.951 -2.630 2.969 -0.535 H4 XXB 15 XXB H5 H5 H 0 1 N N N 11.515 12.748 15.027 1.231 1.271 1.594 H5 XXB 16 XXB H5A H5A H 0 1 N N N 9.816 13.125 15.478 0.808 -0.450 1.427 H5A XXB 17 XXB H6 H6 H 0 1 N N N 9.330 13.377 13.320 1.552 -0.403 -0.938 H6 XXB 18 XXB H6A H6A H 0 1 N N N 10.471 14.785 13.266 1.974 1.318 -0.772 H6A XXB 19 XXB H7 H7 H 0 1 N N N 11.898 12.250 13.076 3.602 0.746 1.009 H7 XXB 20 XXB H7A H7A H 0 1 N N N 10.637 12.386 11.802 3.180 -0.975 0.842 H7A XXB 21 XXB H8 H8 H 0 1 N N N 12.783 13.365 11.051 3.923 -0.928 -1.523 H8 XXB 22 XXB H8A H8A H 0 1 N N N 11.505 14.620 11.183 4.345 0.793 -1.356 H8A XXB 23 XXB H8B H8B H 0 1 N N N 12.765 14.484 12.456 5.239 -0.436 -0.430 H8B XXB 24 # 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 XXB C1 O1 DOUB N N 1 XXB C1 C2 SING N N 2 XXB C1 O2 SING N N 3 XXB N1 C2 SING Y N 4 XXB N1 N2 SING Y N 5 XXB N1 C5 SING N N 6 XXB C2 C3 DOUB Y N 7 XXB N2 C4 DOUB Y N 8 XXB C3 C4 SING Y N 9 XXB C5 C6 SING N N 10 XXB C6 C7 SING N N 11 XXB C7 C8 SING N N 12 XXB O2 HO2 SING N N 13 XXB C3 H3 SING N N 14 XXB C4 H4 SING N N 15 XXB C5 H5 SING N N 16 XXB C5 H5A SING N N 17 XXB C6 H6 SING N N 18 XXB C6 H6A SING N N 19 XXB C7 H7 SING N N 20 XXB C7 H7A SING N N 21 XXB C8 H8 SING N N 22 XXB C8 H8A SING N N 23 XXB C8 H8B SING N N 24 # 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 XXB SMILES ACDLabs 12.01 "O=C(O)c1ccnn1CCCC" XXB InChI InChI 1.03 "InChI=1S/C8H12N2O2/c1-2-3-6-10-7(8(11)12)4-5-9-10/h4-5H,2-3,6H2,1H3,(H,11,12)" XXB InChIKey InChI 1.03 GPCNIDIHJOJQFF-UHFFFAOYSA-N XXB SMILES_CANONICAL CACTVS 3.370 "CCCCn1nccc1C(O)=O" XXB SMILES CACTVS 3.370 "CCCCn1nccc1C(O)=O" XXB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCCn1c(ccn1)C(=O)O" XXB SMILES "OpenEye OEToolkits" 1.7.2 "CCCCn1c(ccn1)C(=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 XXB "SYSTEMATIC NAME" ACDLabs 12.01 "1-butyl-1H-pyrazole-5-carboxylic acid" XXB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-butylpyrazole-3-carboxylic 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 XXB "Create component" 2011-09-07 PDBJ #