data_64C # _chem_comp.id 64C _chem_comp.name "1-ethylisochromeno[3,4-c]pyrazol-5(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-25 _chem_comp.pdbx_modified_date 2016-10-07 _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 214.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 64C _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 5HRV _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 64C CAG C1 C 0 1 Y N N 21.428 30.094 10.556 -0.771 -0.240 -0.063 CAG 64C 1 64C CAD C2 C 0 1 Y N N 20.843 28.838 10.485 0.413 0.632 -0.037 CAD 64C 2 64C CAC C3 C 0 1 Y N N 21.318 27.686 11.221 0.367 2.014 -0.072 CAC 64C 3 64C CAB C4 C 0 1 Y N N 20.686 26.433 11.130 1.547 2.732 -0.029 CAB 64C 4 64C CAA C5 C 0 1 Y N N 19.553 26.285 10.310 2.769 2.078 0.049 CAA 64C 5 64C CAF C6 C 0 1 Y N N 19.059 27.370 9.592 2.835 0.701 0.079 CAF 64C 6 64C CAE C7 C 0 1 Y N N 19.673 28.650 9.702 1.660 -0.043 0.031 CAE 64C 7 64C CAJ C8 C 0 1 N N N 19.182 29.779 8.963 1.651 -1.513 0.033 CAJ 64C 8 64C OAK O1 O 0 1 N N N 18.178 29.738 8.271 2.626 -2.129 -0.356 OAK 64C 9 64C OAI O2 O 0 1 N N N 19.785 30.989 9.030 0.556 -2.181 0.470 OAI 64C 10 64C CAH C9 C 0 1 Y N N 20.866 31.135 9.814 -0.640 -1.613 0.186 CAH 64C 11 64C NAN N1 N 0 1 Y N N 21.561 32.227 9.952 -1.864 -2.145 0.083 NAN 64C 12 64C NAM N2 N 0 1 Y N N 22.626 31.966 10.829 -2.770 -1.117 -0.222 NAM 64C 13 64C CAL C10 C 0 1 Y N N 22.543 30.671 11.153 -2.120 0.017 -0.308 CAL 64C 14 64C CAO C11 C 0 1 N N N 23.563 30.054 12.141 -2.723 1.362 -0.618 CAO 64C 15 64C CAP C12 C 0 1 N N N 24.482 31.160 12.635 -3.082 2.074 0.688 CAP 64C 16 64C H1 H1 H 0 1 N N N 22.183 27.792 11.859 -0.581 2.527 -0.132 H1 64C 17 64C H2 H2 H 0 1 N N N 21.068 25.590 11.686 1.518 3.811 -0.057 H2 64C 18 64C H3 H3 H 0 1 N N N 19.064 25.325 10.237 3.680 2.656 0.087 H3 64C 19 64C H4 H4 H 0 1 N N N 18.203 27.240 8.946 3.791 0.204 0.140 H4 64C 20 64C H5 H5 H 0 1 N N N 21.369 33.103 9.509 -2.087 -3.082 0.199 H5 64C 21 64C H6 H6 H 0 1 N N N 23.031 29.605 12.993 -2.004 1.964 -1.174 H6 64C 22 64C H7 H7 H 0 1 N N N 24.154 29.280 11.629 -3.624 1.228 -1.217 H7 64C 23 64C H8 H8 H 0 1 N N N 25.215 30.741 13.340 -3.801 1.472 1.244 H8 64C 24 64C H9 H9 H 0 1 N N N 25.010 31.607 11.780 -2.181 2.209 1.287 H9 64C 25 64C H10 H10 H 0 1 N N N 23.886 31.932 13.143 -3.518 3.047 0.464 H10 64C 26 # 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 64C OAK CAJ DOUB N N 1 64C CAJ OAI SING N N 2 64C CAJ CAE SING N N 3 64C OAI CAH SING N N 4 64C CAF CAE DOUB Y N 5 64C CAF CAA SING Y N 6 64C CAE CAD SING Y N 7 64C CAH NAN SING Y N 8 64C CAH CAG DOUB Y N 9 64C NAN NAM SING Y N 10 64C CAA CAB DOUB Y N 11 64C CAD CAG SING N N 12 64C CAD CAC DOUB Y N 13 64C CAG CAL SING Y N 14 64C NAM CAL DOUB Y N 15 64C CAB CAC SING Y N 16 64C CAL CAO SING N N 17 64C CAO CAP SING N N 18 64C CAC H1 SING N N 19 64C CAB H2 SING N N 20 64C CAA H3 SING N N 21 64C CAF H4 SING N N 22 64C NAN H5 SING N N 23 64C CAO H6 SING N N 24 64C CAO H7 SING N N 25 64C CAP H8 SING N N 26 64C CAP H9 SING N N 27 64C CAP H10 SING N N 28 # 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 64C SMILES ACDLabs 12.01 "c21c(nnc1OC(c3c2cccc3)=O)CC" 64C InChI InChI 1.03 "InChI=1S/C12H10N2O2/c1-2-9-10-7-5-3-4-6-8(7)12(15)16-11(10)14-13-9/h3-6H,2H2,1H3,(H,13,14)" 64C InChIKey InChI 1.03 MKAQORNERCMQLJ-UHFFFAOYSA-N 64C SMILES_CANONICAL CACTVS 3.385 "CCc1n[nH]c2OC(=O)c3ccccc3c12" 64C SMILES CACTVS 3.385 "CCc1n[nH]c2OC(=O)c3ccccc3c12" 64C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCc1c-2c([nH]n1)OC(=O)c3c2cccc3" 64C SMILES "OpenEye OEToolkits" 2.0.4 "CCc1c-2c([nH]n1)OC(=O)c3c2cccc3" # 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 64C "SYSTEMATIC NAME" ACDLabs 12.01 "1-ethylisochromeno[3,4-c]pyrazol-5(3H)-one" 64C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1-ethyl-3~{H}-isochromeno[3,4-c]pyrazol-5-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 64C "Create component" 2016-01-25 EBI 64C "Initial release" 2016-10-12 RCSB #