data_BMC # _chem_comp.id BMC _chem_comp.name "3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazole-5-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-29 _chem_comp.pdbx_modified_date 2011-06-04 _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 246.219 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BMC _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 3AO3 _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 BMC C1 C1 C 0 1 Y N N -9.060 6.639 5.912 1.715 0.836 0.054 C1 BMC 1 BMC C2 C2 C 0 1 Y N N -10.232 6.946 6.627 0.802 -0.215 0.032 C2 BMC 2 BMC C3 C3 C 0 1 Y N N -11.039 8.020 6.262 1.258 -1.531 0.024 C3 BMC 3 BMC C4 C4 C 0 1 Y N N -10.744 8.855 5.179 2.612 -1.793 0.037 C4 BMC 4 BMC C5 C5 C 0 1 Y N N -9.593 8.564 4.453 3.524 -0.748 0.059 C5 BMC 5 BMC C6 C6 C 0 1 Y N N -8.748 7.448 4.824 3.073 0.571 0.067 C6 BMC 6 BMC O7 O7 O 0 1 N N N -7.712 7.425 3.953 4.156 1.402 0.088 O7 BMC 7 BMC C8 C8 C 0 1 N N N -7.872 8.447 2.942 5.272 0.589 -0.321 C8 BMC 8 BMC O9 O9 O 0 1 N N N -9.041 9.160 3.352 4.889 -0.742 0.077 O9 BMC 9 BMC C10 C10 C 0 1 Y N N -10.640 6.119 7.817 -0.656 0.067 0.019 C10 BMC 10 BMC C11 C11 C 0 1 Y N N -10.111 6.204 9.110 -1.687 -0.889 -0.003 C11 BMC 11 BMC C12 C12 C 0 1 Y N N -10.764 5.281 9.926 -2.861 -0.159 -0.009 C12 BMC 12 BMC N13 N13 N 0 1 Y N N -11.646 4.661 9.132 -2.498 1.158 0.009 N13 BMC 13 BMC N14 N14 N 0 1 Y N N -11.603 5.169 7.831 -1.217 1.258 0.031 N14 BMC 14 BMC C15 C15 C 0 1 N N N -10.510 5.031 11.380 -4.231 -0.695 -0.031 C15 BMC 15 BMC O16 O16 O 0 1 N N N -11.219 4.199 11.997 -5.284 0.147 -0.034 O16 BMC 16 BMC O17 O17 O 0 1 N N N -9.584 5.656 11.947 -4.413 -1.896 -0.045 O17 BMC 17 BMC C18 C18 C 0 1 N N N -12.655 3.594 9.366 -3.430 2.289 0.010 C18 BMC 18 BMC H1 H1 H 0 1 N N N -8.429 5.810 6.196 1.365 1.858 0.056 H1 BMC 19 BMC H3 H3 H 0 1 N N N -11.930 8.217 6.839 0.550 -2.348 0.007 H3 BMC 20 BMC H4 H4 H 0 1 N N N -11.381 9.688 4.918 2.964 -2.814 0.031 H4 BMC 21 BMC H8 H8 H 0 1 N N N -6.994 9.109 2.899 5.410 0.643 -1.401 H8 BMC 22 BMC H8A H8A H 0 1 N N N -8.003 8.005 1.943 6.180 0.896 0.198 H8A BMC 23 BMC H11 H11 H 0 1 N N N -9.325 6.875 9.424 -1.584 -1.964 -0.014 H11 BMC 24 BMC H18 H18 H 0 1 N N N -13.202 3.395 8.433 -3.673 2.558 1.037 H18 BMC 25 BMC H18A H18A H 0 0 N N N -12.147 2.676 9.696 -2.968 3.141 -0.490 H18A BMC 26 BMC H18B H18B H 0 0 N N N -13.362 3.922 10.143 -4.341 2.008 -0.518 H18B BMC 27 BMC H16 H16 H 0 1 N N N -10.933 4.147 12.901 -6.164 -0.252 -0.049 H16 BMC 28 # 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 BMC C1 C2 DOUB Y N 1 BMC C1 C6 SING Y N 2 BMC C2 C3 SING Y N 3 BMC C2 C10 SING Y N 4 BMC C3 C4 DOUB Y N 5 BMC C4 C5 SING Y N 6 BMC C5 C6 DOUB Y N 7 BMC C5 O9 SING N N 8 BMC C6 O7 SING N N 9 BMC O7 C8 SING N N 10 BMC C8 O9 SING N N 11 BMC C10 C11 SING Y N 12 BMC C10 N14 DOUB Y N 13 BMC C11 C12 DOUB Y N 14 BMC C12 N13 SING Y N 15 BMC C12 C15 SING N N 16 BMC N13 N14 SING Y N 17 BMC N13 C18 SING N N 18 BMC C15 O16 SING N N 19 BMC C15 O17 DOUB N N 20 BMC C1 H1 SING N N 21 BMC C3 H3 SING N N 22 BMC C4 H4 SING N N 23 BMC C8 H8 SING N N 24 BMC C8 H8A SING N N 25 BMC C11 H11 SING N N 26 BMC O16 H16 SING N N 27 BMC C18 H18 SING N N 28 BMC C18 H18A SING N N 29 BMC C18 H18B SING N N 30 # 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 BMC SMILES ACDLabs 12.01 "O=C(O)c1cc(nn1C)c2ccc3OCOc3c2" BMC SMILES_CANONICAL CACTVS 3.370 "Cn1nc(cc1C(O)=O)c2ccc3OCOc3c2" BMC SMILES CACTVS 3.370 "Cn1nc(cc1C(O)=O)c2ccc3OCOc3c2" BMC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cn1c(cc(n1)c2ccc3c(c2)OCO3)C(=O)O" BMC SMILES "OpenEye OEToolkits" 1.7.0 "Cn1c(cc(n1)c2ccc3c(c2)OCO3)C(=O)O" BMC InChI InChI 1.03 "InChI=1S/C12H10N2O4/c1-14-9(12(15)16)5-8(13-14)7-2-3-10-11(4-7)18-6-17-10/h2-5H,6H2,1H3,(H,15,16)" BMC InChIKey InChI 1.03 OFBLUTIPOCAQPA-UHFFFAOYSA-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 BMC "SYSTEMATIC NAME" ACDLabs 12.01 "3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazole-5-carboxylic acid" BMC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-(1,3-benzodioxol-5-yl)-2-methyl-pyrazole-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 BMC "Create component" 2010-09-29 PDBJ BMC "Modify aromatic_flag" 2011-06-04 RCSB BMC "Modify descriptor" 2011-06-04 RCSB #