data_M81 # _chem_comp.id M81 _chem_comp.name "1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 Cl N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-03 _chem_comp.pdbx_modified_date 2015-08-14 _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 280.664 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M81 _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 4UCD _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 M81 CL CL CL 0 0 N N N 7.844 34.565 -3.211 -1.189 2.525 -0.807 CL M81 1 M81 C3 C3 C 0 1 Y N N 9.359 35.224 -2.684 -2.138 1.283 -0.051 C3 M81 2 M81 C2 C2 C 0 1 Y N N 9.530 36.602 -2.724 -3.123 1.621 0.859 C2 M81 3 M81 C1 C1 C 0 1 Y N N 10.729 37.145 -2.298 -3.878 0.632 1.460 C1 M81 4 M81 C4 C4 C 0 1 Y N N 10.367 34.368 -2.259 -1.913 -0.046 -0.364 C4 M81 5 M81 C5 C5 C 0 1 Y N N 11.596 34.945 -1.936 -2.669 -1.035 0.238 C5 M81 6 M81 C C C 0 1 Y N N 11.763 36.319 -1.919 -3.649 -0.696 1.152 C M81 7 M81 C6 C6 C 0 1 N N N 10.116 32.887 -2.095 -0.845 -0.415 -1.360 C6 M81 8 M81 N N N 0 1 Y N N 11.186 32.163 -1.405 0.463 -0.411 -0.699 N M81 9 M81 N1 N1 N 0 1 Y N N 12.232 31.702 -2.157 1.201 0.627 -0.532 N1 M81 10 M81 C9 C9 C 0 1 Y N N 13.058 31.128 -1.269 2.316 0.305 0.097 C9 M81 11 M81 C10 C10 C 0 1 N N N 14.357 30.473 -1.713 3.408 1.227 0.467 C10 M81 12 M81 O1 O1 O 0 1 N N N 14.891 30.906 -2.767 4.388 0.805 1.048 O1 M81 13 M81 O O O 0 1 N N N 14.789 29.537 -0.987 3.317 2.536 0.161 O M81 14 M81 C8 C8 C 0 1 Y N N 12.554 31.216 0.031 2.273 -1.081 0.351 C8 M81 15 M81 C7 C7 C 0 1 Y N N 11.353 31.881 -0.080 1.077 -1.510 -0.163 C7 M81 16 M81 C11 C11 C 0 1 N N N 10.412 32.204 1.104 0.556 -2.885 -0.145 C11 M81 17 M81 O2 O2 O 0 1 N N N 9.335 32.789 0.874 1.157 -3.755 0.453 O2 M81 18 M81 O3 O3 O 0 1 N N N 10.805 31.843 2.242 -0.589 -3.180 -0.793 O3 M81 19 M81 H2 H2 H 0 1 N N N 8.737 37.241 -3.083 -3.302 2.659 1.100 H2 M81 20 M81 H1 H1 H 0 1 N N N 10.854 38.217 -2.263 -4.647 0.896 2.171 H1 M81 21 M81 H H H 0 1 N N N 12.706 36.744 -1.608 -4.239 -1.469 1.622 H M81 22 M81 H5 H5 H 0 1 N N N 12.433 34.307 -1.695 -2.493 -2.072 -0.006 H5 M81 23 M81 H61C H61C H 0 0 N N N 9.187 32.757 -1.520 -1.047 -1.410 -1.758 H61C M81 24 M81 H62C H62C H 0 0 N N N 9.993 32.446 -3.095 -0.842 0.308 -2.176 H62C M81 25 M81 H8 H8 H 0 1 N N N 13.011 30.841 0.935 3.022 -1.678 0.849 H8 M81 26 M81 HA HA H 0 1 N N N 15.595 29.195 -1.356 4.057 3.100 0.424 HA M81 27 M81 H3 H3 H 0 1 N N N 10.157 32.085 2.893 -0.853 -4.110 -0.816 H3 M81 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 M81 CL C3 SING N N 1 M81 C3 C2 SING Y N 2 M81 C3 C4 DOUB Y N 3 M81 C2 C1 DOUB Y N 4 M81 C1 C SING Y N 5 M81 C4 C5 SING Y N 6 M81 C4 C6 SING N N 7 M81 C5 C DOUB Y N 8 M81 C6 N SING N N 9 M81 N N1 SING Y N 10 M81 N C7 SING Y N 11 M81 N1 C9 DOUB Y N 12 M81 C9 C10 SING N N 13 M81 C9 C8 SING Y N 14 M81 C10 O1 DOUB N N 15 M81 C10 O SING N N 16 M81 C8 C7 DOUB Y N 17 M81 C7 C11 SING N N 18 M81 C11 O2 DOUB N N 19 M81 C11 O3 SING N N 20 M81 C2 H2 SING N N 21 M81 C1 H1 SING N N 22 M81 C H SING N N 23 M81 C5 H5 SING N N 24 M81 C6 H61C SING N N 25 M81 C6 H62C SING N N 26 M81 C8 H8 SING N N 27 M81 O HA SING N N 28 M81 O3 H3 SING N N 29 # 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 M81 SMILES ACDLabs 12.01 "O=C(O)c1cc(nn1Cc2c(Cl)cccc2)C(=O)O" M81 InChI InChI 1.03 "InChI=1S/C12H9ClN2O4/c13-8-4-2-1-3-7(8)6-15-10(12(18)19)5-9(14-15)11(16)17/h1-5H,6H2,(H,16,17)(H,18,19)" M81 InChIKey InChI 1.03 DUFXLIZIBVXLGN-UHFFFAOYSA-N M81 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cc(n(Cc2ccccc2Cl)n1)C(O)=O" M81 SMILES CACTVS 3.385 "OC(=O)c1cc(n(Cc2ccccc2Cl)n1)C(O)=O" M81 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)Cn2c(cc(n2)C(=O)O)C(=O)O)Cl" M81 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)Cn2c(cc(n2)C(=O)O)C(=O)O)Cl" # 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 M81 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2-chlorobenzyl)-1H-pyrazole-3,5-dicarboxylic acid" M81 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic 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 M81 "Create component" 2014-12-03 EBI M81 "Initial release" 2015-08-19 RCSB #