data_53X # _chem_comp.id 53X _chem_comp.name "3-(1-ethyl-1H-indol-3-yl)-1-methyl-1H-pyrazole-5-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-22 _chem_comp.pdbx_modified_date 2016-09-23 _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 269.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 53X _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 5CJL _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 53X OAS O1 O 0 1 N N N -5.568 1.737 15.709 4.476 -2.047 0.121 OAS 53X 1 53X CAO C1 C 0 1 N N N -4.367 2.062 15.819 4.355 -0.841 0.020 CAO 53X 2 53X OAT O2 O 0 1 N N N -3.552 1.345 16.467 5.450 -0.061 -0.088 OAT 53X 3 53X CAL C2 C 0 1 Y N N -3.949 3.347 15.153 3.016 -0.235 0.008 CAL 53X 4 53X CAK C3 C 0 1 Y N N -2.665 3.715 14.759 1.815 -0.904 0.104 CAK 53X 5 53X NAM N1 N 0 1 Y N N -4.764 4.349 14.842 2.730 1.099 -0.094 NAM 53X 6 53X CAP C4 C 0 1 N N N -6.199 4.442 15.073 3.709 2.183 -0.213 CAP 53X 7 53X NAN N2 N 0 1 Y N N -4.080 5.329 14.278 1.338 1.245 -0.066 NAN 53X 8 53X CAJ C5 C 0 1 Y N N -2.823 4.988 14.190 0.790 0.053 0.052 CAJ 53X 9 53X CAI C6 C 0 1 Y N N -1.693 5.811 13.611 -0.665 -0.230 0.119 CAI 53X 10 53X CAH C7 C 0 1 Y N N -0.669 5.384 12.764 -1.247 -1.447 0.245 CAH 53X 11 53X CAF C8 C 0 1 Y N N -1.475 7.170 13.845 -1.754 0.757 0.066 CAF 53X 12 53X CAA C9 C 0 1 Y N N -2.136 8.145 14.591 -1.798 2.145 -0.052 CAA 53X 13 53X CAB C10 C 0 1 Y N N -1.633 9.447 14.605 -3.005 2.788 -0.072 CAB 53X 14 53X CAC C11 C 0 1 Y N N -0.486 9.776 13.883 -4.187 2.068 0.023 CAC 53X 15 53X CAD C12 C 0 1 Y N N 0.171 8.808 13.148 -4.166 0.695 0.140 CAD 53X 16 53X CAE C13 C 0 1 Y N N -0.335 7.500 13.129 -2.949 0.022 0.163 CAE 53X 17 53X NAG N3 N 0 1 Y N N 0.119 6.415 12.497 -2.605 -1.308 0.276 NAG 53X 18 53X CAQ C14 C 0 1 N N N 1.322 6.423 11.666 -3.559 -2.412 0.405 CAQ 53X 19 53X CAR C15 C 0 1 N N N 1.362 5.268 10.674 -4.032 -2.842 -0.985 CAR 53X 20 53X H1 H1 H 0 1 N N N -4.005 0.586 16.815 6.308 -0.506 -0.079 H1 53X 21 53X HAK1 H2 H 0 0 N N N -1.752 3.148 14.867 1.685 -1.972 0.201 HAK1 53X 22 53X HAP3 H3 H 0 0 N N N -6.567 5.414 14.712 3.921 2.367 -1.266 HAP3 53X 23 53X HAP2 H4 H 0 0 N N N -6.711 3.633 14.532 3.304 3.089 0.240 HAP2 53X 24 53X HAP1 H5 H 0 0 N N N -6.404 4.350 16.150 4.628 1.900 0.299 HAP1 53X 25 53X HAH1 H6 H 0 0 N N N -0.540 4.380 12.389 -0.716 -2.385 0.311 HAH1 53X 26 53X HAA1 H7 H 0 0 N N N -3.026 7.896 15.151 -0.881 2.712 -0.126 HAA1 53X 27 53X HAB1 H8 H 0 0 N N N -2.138 10.208 15.181 -3.038 3.863 -0.163 HAB1 53X 28 53X HAC1 H9 H 0 0 N N N -0.111 10.789 13.898 -5.133 2.589 0.006 HAC1 53X 29 53X HAD1 H10 H 0 0 N N N 1.064 9.056 12.594 -5.092 0.143 0.214 HAD1 53X 30 53X HAQ1 H11 H 0 0 N N N 2.203 6.354 12.322 -3.076 -3.254 0.901 HAQ1 53X 31 53X HAQ2 H12 H 0 0 N N N 1.356 7.369 11.106 -4.416 -2.086 0.995 HAQ2 53X 32 53X HAR1 H13 H 0 0 N N N 2.286 5.326 10.080 -4.741 -3.664 -0.890 HAR1 53X 33 53X HAR3 H14 H 0 0 N N N 1.338 4.314 11.221 -4.515 -2.001 -1.481 HAR3 53X 34 53X HAR2 H15 H 0 0 N N N 0.491 5.329 10.005 -3.175 -3.169 -1.575 HAR2 53X 35 # 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 53X CAR CAQ SING N N 1 53X CAQ NAG SING N N 2 53X NAG CAH SING Y N 3 53X NAG CAE SING Y N 4 53X CAH CAI DOUB Y N 5 53X CAE CAD DOUB Y N 6 53X CAE CAF SING Y N 7 53X CAD CAC SING Y N 8 53X CAI CAF SING Y N 9 53X CAI CAJ SING N N 10 53X CAF CAA DOUB Y N 11 53X CAC CAB DOUB Y N 12 53X CAJ NAN DOUB Y N 13 53X CAJ CAK SING Y N 14 53X NAN NAM SING Y N 15 53X CAA CAB SING Y N 16 53X CAK CAL DOUB Y N 17 53X NAM CAP SING N N 18 53X NAM CAL SING Y N 19 53X CAL CAO SING N N 20 53X OAS CAO DOUB N N 21 53X CAO OAT SING N N 22 53X OAT H1 SING N N 23 53X CAK HAK1 SING N N 24 53X CAP HAP3 SING N N 25 53X CAP HAP2 SING N N 26 53X CAP HAP1 SING N N 27 53X CAH HAH1 SING N N 28 53X CAA HAA1 SING N N 29 53X CAB HAB1 SING N N 30 53X CAC HAC1 SING N N 31 53X CAD HAD1 SING N N 32 53X CAQ HAQ1 SING N N 33 53X CAQ HAQ2 SING N N 34 53X CAR HAR1 SING N N 35 53X CAR HAR3 SING N N 36 53X CAR HAR2 SING N N 37 # 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 53X SMILES ACDLabs 12.01 "O=C(O)c1cc(nn1C)c3c2ccccc2n(c3)CC" 53X InChI InChI 1.03 "InChI=1S/C15H15N3O2/c1-3-18-9-11(10-6-4-5-7-13(10)18)12-8-14(15(19)20)17(2)16-12/h4-9H,3H2,1-2H3,(H,19,20)" 53X InChIKey InChI 1.03 WCVZTBNDQWTCGE-UHFFFAOYSA-N 53X SMILES_CANONICAL CACTVS 3.385 "CCn1cc(c2cc(n(C)n2)C(O)=O)c3ccccc13" 53X SMILES CACTVS 3.385 "CCn1cc(c2cc(n(C)n2)C(O)=O)c3ccccc13" 53X SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCn1cc(c2c1cccc2)c3cc(n(n3)C)C(=O)O" 53X SMILES "OpenEye OEToolkits" 1.9.2 "CCn1cc(c2c1cccc2)c3cc(n(n3)C)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 53X "SYSTEMATIC NAME" ACDLabs 12.01 "3-(1-ethyl-1H-indol-3-yl)-1-methyl-1H-pyrazole-5-carboxylic acid" 53X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-(1-ethylindol-3-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 53X "Create component" 2015-07-22 RCSB 53X "Initial release" 2016-09-28 RCSB #