data_A9B # _chem_comp.id A9B _chem_comp.name "5-(4-chlorophenyl)furan-2-carbohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-17 _chem_comp.pdbx_modified_date 2017-10-27 _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 236.654 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A9B _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 5OSD _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 A9B C11 C1 C 0 1 N N N -4.599 29.823 -26.076 3.931 -0.081 0.008 C11 A9B 1 A9B C10 C2 C 0 1 Y N N -3.460 30.220 -25.244 2.595 0.521 0.004 C10 A9B 2 A9B C9 C3 C 0 1 Y N N -2.867 31.393 -24.929 2.314 1.870 -0.001 C9 A9B 3 A9B C8 C4 C 0 1 Y N N -1.815 31.088 -24.080 0.921 1.992 -0.003 C8 A9B 4 A9B C7 C5 C 0 1 Y N N -1.787 29.742 -23.895 0.407 0.728 0.001 C7 A9B 5 A9B C4 C6 C 0 1 Y N N -0.403 26.595 -22.413 -2.771 -1.271 0.006 C4 A9B 6 A9B C5 C7 C 0 1 Y N N -1.195 27.459 -23.142 -1.429 -0.956 0.006 C5 A9B 7 A9B C6 C8 C 0 1 Y N N -0.947 28.832 -23.129 -1.029 0.383 0.001 C6 A9B 8 A9B C3 C9 C 0 1 Y N N 0.641 27.099 -21.667 -3.722 -0.265 0.002 C3 A9B 9 A9B C2 C10 C 0 1 Y N N 0.908 28.456 -21.634 -3.332 1.064 0.002 C2 A9B 10 A9B C1 C11 C 0 1 Y N N 0.112 29.316 -22.364 -1.993 1.393 -0.004 C1 A9B 11 A9B O1 O1 O 0 1 Y N N -2.807 29.183 -24.617 1.423 -0.151 0.001 O1 A9B 12 A9B O2 O2 O 0 1 N N N -4.881 28.638 -26.255 4.918 0.631 0.005 O2 A9B 13 A9B N1 N1 N 0 1 N N N -5.311 30.821 -26.623 4.066 -1.421 0.019 N1 A9B 14 A9B N2 N2 N 0 1 N N N -5.086 32.170 -26.318 5.312 -1.982 0.022 N2 A9B 15 A9B CL1 CL1 CL 0 0 N N N 1.643 26.012 -20.748 -5.410 -0.670 -0.006 CL1 A9B 16 A9B H1 H1 H 0 1 N N N -3.156 32.375 -25.272 3.032 2.677 -0.003 H1 A9B 17 A9B H2 H2 H 0 1 N N N -1.133 31.800 -23.640 0.359 2.914 -0.008 H2 A9B 18 A9B H3 H3 H 0 1 N N N -0.600 25.533 -22.427 -3.081 -2.306 0.005 H3 A9B 19 A9B H4 H4 H 0 1 N N N -2.014 27.069 -23.728 -0.688 -1.742 0.010 H4 A9B 20 A9B H5 H5 H 0 1 N N N 1.729 28.838 -21.045 -4.079 1.845 -0.002 H5 A9B 21 A9B H6 H6 H 0 1 N N N 0.313 30.377 -22.342 -1.691 2.430 -0.007 H6 A9B 22 A9B H7 H7 H 0 1 N N N -6.033 30.592 -27.276 3.279 -1.988 0.025 H7 A9B 23 A9B H8 H8 H 0 1 N N N -5.725 32.740 -26.835 5.255 -2.990 0.030 H8 A9B 24 A9B H9 H9 H 0 1 N N N -5.224 32.318 -25.339 5.856 -1.657 -0.763 H9 A9B 25 # 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 A9B N1 N2 SING N N 1 A9B N1 C11 SING N N 2 A9B O2 C11 DOUB N N 3 A9B C11 C10 SING N N 4 A9B C10 C9 DOUB Y N 5 A9B C10 O1 SING Y N 6 A9B C9 C8 SING Y N 7 A9B O1 C7 SING Y N 8 A9B C8 C7 DOUB Y N 9 A9B C7 C6 SING N N 10 A9B C5 C6 DOUB Y N 11 A9B C5 C4 SING Y N 12 A9B C6 C1 SING Y N 13 A9B C4 C3 DOUB Y N 14 A9B C1 C2 DOUB Y N 15 A9B C3 C2 SING Y N 16 A9B C3 CL1 SING N N 17 A9B C9 H1 SING N N 18 A9B C8 H2 SING N N 19 A9B C4 H3 SING N N 20 A9B C5 H4 SING N N 21 A9B C2 H5 SING N N 22 A9B C1 H6 SING N N 23 A9B N1 H7 SING N N 24 A9B N2 H8 SING N N 25 A9B N2 H9 SING N N 26 # 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 A9B InChI InChI 1.03 "InChI=1S/C11H9ClN2O2/c12-8-3-1-7(2-4-8)9-5-6-10(16-9)11(15)14-13/h1-6H,13H2,(H,14,15)" A9B InChIKey InChI 1.03 CSIJNNYNKHESOD-UHFFFAOYSA-N A9B SMILES_CANONICAL CACTVS 3.385 "NNC(=O)c1oc(cc1)c2ccc(Cl)cc2" A9B SMILES CACTVS 3.385 "NNC(=O)c1oc(cc1)c2ccc(Cl)cc2" A9B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2ccc(o2)C(=O)NN)Cl" A9B SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2ccc(o2)C(=O)NN)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 A9B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(4-chlorophenyl)furan-2-carbohydrazide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A9B "Create component" 2017-08-17 EBI A9B "Initial release" 2017-11-01 RCSB #