data_R8J # _chem_comp.id R8J _chem_comp.name "6-(5-oxo-4-(1H-1,2,3-triazol-1-yl)-2,5-dihydro-1H-pyrazol-1-yl)nicotinic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-04 _chem_comp.pdbx_modified_date 2015-06-12 _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 272.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R8J _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 5A3U _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 R8J OAA OAA O 0 1 N N N -21.365 27.062 -2.752 -6.006 0.471 -0.006 OAA R8J 1 R8J OAB OAB O 0 1 N N N -19.765 31.957 1.737 1.136 -1.399 0.005 OAB R8J 2 R8J OAC OAC O 0 1 N N N -21.272 25.390 -1.377 -5.566 -1.705 -0.001 OAC R8J 3 R8J CAD CAD C 0 1 Y N N -19.504 34.989 4.613 5.945 -0.352 -0.007 CAD R8J 4 R8J CAE CAE C 0 1 Y N N -21.198 28.874 -0.692 -3.320 1.259 -0.004 CAE R8J 5 R8J CAF CAF C 0 1 Y N N -21.022 29.731 0.390 -1.977 1.523 -0.002 CAF R8J 6 R8J CAG CAG C 0 1 Y N N -20.187 34.061 3.968 4.977 0.596 -0.004 CAG R8J 7 R8J CAH CAH C 0 1 Y N N -20.785 27.008 0.749 -2.775 -1.092 0.003 CAH R8J 8 R8J CAI CAI C 0 1 N N N -20.484 30.712 4.728 2.243 1.834 0.004 CAI R8J 9 R8J NAJ NAJ N 0 1 Y N N -18.622 34.332 5.359 5.320 -1.534 -0.006 NAJ R8J 10 R8J NAK NAK N 0 1 Y N N -20.612 27.893 1.823 -1.493 -0.793 0.005 NAK R8J 11 R8J NAL NAL N 0 1 Y N N -18.765 33.131 5.177 4.049 -1.337 0.002 NAL R8J 12 R8J NAM NAM N 0 1 N N N -20.770 29.693 3.913 0.885 1.997 0.002 NAM R8J 13 R8J CAN CAN C 0 1 N N N -21.248 26.623 -1.584 -5.175 -0.416 -0.003 CAN R8J 14 R8J CAO CAO C 0 1 Y N N -21.079 27.501 -0.515 -3.739 -0.081 -0.001 CAO R8J 15 R8J CAP CAP C 0 1 Y N N -20.726 29.221 1.652 -1.072 0.464 0.003 CAP R8J 16 R8J CAQ CAQ C 0 1 N N N -20.065 31.704 3.959 2.513 0.509 0.003 CAQ R8J 17 R8J CAR CAR C 0 1 N N N -20.100 31.282 2.710 1.278 -0.189 0.005 CAR R8J 18 R8J NAS NAS N 0 1 Y N N -19.670 32.906 4.368 3.794 -0.075 -0.001 NAS R8J 19 R8J NAT NAT N 0 1 N N N -20.548 30.025 2.705 0.291 0.729 0.004 NAT R8J 20 R8J HOAC HOAC H 0 0 N N N -21.384 24.932 -2.202 -6.518 -1.875 -0.002 HOAC R8J 21 R8J HAD HAD H 0 1 N N N -19.635 36.059 4.548 7.012 -0.185 -0.014 HAD R8J 22 R8J HAE HAE H 0 1 N N N -21.427 29.276 -1.668 -4.042 2.063 -0.002 HAE R8J 23 R8J HAF HAF H 0 1 N N N -21.115 30.798 0.251 -1.622 2.543 -0.004 HAF R8J 24 R8J HAG HAG H 0 1 N N N -20.994 34.210 3.265 5.116 1.667 -0.003 HAG R8J 25 R8J HAH HAH H 0 1 N N N -20.690 25.944 0.905 -3.085 -2.126 0.004 HAH R8J 26 R8J HAI HAI H 0 1 N N N -20.577 30.724 5.804 2.975 2.628 0.003 HAI R8J 27 R8J HNAM HNAM H 0 0 N N N -20.198 28.908 4.151 0.414 2.846 -0.002 HNAM R8J 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 R8J OAA CAN DOUB N N 1 R8J OAB CAR DOUB N N 2 R8J CAN OAC SING N N 3 R8J OAC HOAC SING N N 4 R8J CAG CAD DOUB Y N 5 R8J CAD NAJ SING Y N 6 R8J CAD HAD SING N N 7 R8J CAE CAO DOUB Y N 8 R8J CAE CAF SING Y N 9 R8J CAE HAE SING N N 10 R8J CAF CAP DOUB Y N 11 R8J CAF HAF SING N N 12 R8J CAG NAS SING Y N 13 R8J CAG HAG SING N N 14 R8J CAO CAH SING Y N 15 R8J CAH NAK DOUB Y N 16 R8J CAH HAH SING N N 17 R8J NAM CAI SING N N 18 R8J CAQ CAI DOUB N N 19 R8J CAI HAI SING N N 20 R8J NAL NAJ DOUB Y N 21 R8J CAP NAK SING Y N 22 R8J NAS NAL SING Y N 23 R8J NAT NAM SING N N 24 R8J NAM HNAM SING N N 25 R8J CAN CAO SING N N 26 R8J CAP NAT SING N N 27 R8J CAR CAQ SING N N 28 R8J CAQ NAS SING N N 29 R8J NAT CAR 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 R8J InChI InChI 1.03 "InChI=1S/C11H8N6O3/c18-10-8(16-4-3-13-15-16)6-14-17(10)9-2-1-7(5-12-9)11(19)20/h1-6,14H,(H,19,20)" R8J InChIKey InChI 1.03 MRJSXXCYZJCFSP-UHFFFAOYSA-N R8J SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(nc1)N2NC=C(n3ccnn3)C2=O" R8J SMILES CACTVS 3.385 "OC(=O)c1ccc(nc1)N2NC=C(n3ccnn3)C2=O" R8J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ncc1C(=O)O)N2C(=O)C(=CN2)n3ccnn3" R8J SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ncc1C(=O)O)N2C(=O)C(=CN2)n3ccnn3" # 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 R8J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[3-oxidanylidene-4-(1,2,3-triazol-1-yl)-1H-pyrazol-2-yl]pyridine-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 R8J "Create component" 2015-06-04 EBI R8J "Initial release" 2015-06-17 RCSB #