data_L99 # _chem_comp.id L99 _chem_comp.name "3,4-bis(azanyl)benzohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H10 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-13 _chem_comp.pdbx_modified_date 2017-07-07 _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 166.180 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L99 _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 5NOZ _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 L99 O O1 O 0 1 N N N -2.076 23.542 -7.289 2.272 -1.486 -0.013 O L99 1 L99 C C1 C 0 1 N N N -2.249 22.433 -6.810 1.908 -0.326 -0.010 C L99 2 L99 N1 N1 N 0 1 N N N -1.482 21.934 -5.842 2.820 0.666 -0.013 N1 L99 3 L99 N N2 N 0 1 N N N -1.989 20.984 -4.931 4.154 0.368 -0.019 N L99 4 L99 C1 C2 C 0 1 Y N N -3.363 21.555 -7.302 0.468 -0.004 -0.009 C1 L99 5 L99 C6 C3 C 0 1 Y N N -4.494 22.132 -7.869 -0.479 -1.032 -0.006 C6 L99 6 L99 C5 C4 C 0 1 Y N N -5.531 21.328 -8.328 -1.826 -0.726 0.000 C5 L99 7 L99 N3 N3 N 0 1 N N N -6.632 21.894 -8.880 -2.778 -1.753 0.004 N3 L99 8 L99 C4 C5 C 0 1 Y N N -5.441 19.951 -8.221 -2.238 0.610 0.004 C4 L99 9 L99 N2 N4 N 0 1 N N N -6.453 19.170 -8.669 -3.597 0.919 0.010 N2 L99 10 L99 C3 C6 C 0 1 Y N N -4.312 19.370 -7.655 -1.295 1.630 0.001 C3 L99 11 L99 C2 C7 C 0 1 Y N N -3.274 20.171 -7.196 0.049 1.329 -0.006 C2 L99 12 L99 H1 H1 H 0 1 N N N -0.533 22.237 -5.760 2.530 1.592 -0.010 H1 L99 13 L99 H2 H2 H 0 1 N N N -1.272 20.728 -4.282 4.712 1.209 -0.020 H2 L99 14 L99 H3 H3 H 0 1 N N N -2.763 21.378 -4.435 4.395 -0.225 0.761 H3 L99 15 L99 H4 H4 H 0 1 N N N -4.567 23.206 -7.953 -0.158 -2.063 -0.009 H4 L99 16 L99 H5 H5 H 0 1 N N N -6.532 22.889 -8.879 -3.724 -1.538 0.009 H5 L99 17 L99 H6 H6 H 0 1 N N N -6.737 21.571 -9.821 -2.492 -2.680 0.002 H6 L99 18 L99 H7 H7 H 0 1 N N N -6.226 18.208 -8.516 -4.256 0.207 0.013 H7 L99 19 L99 H8 H8 H 0 1 N N N -7.293 19.397 -8.175 -3.884 1.845 0.013 H8 L99 20 L99 H9 H9 H 0 1 N N N -4.242 18.295 -7.572 -1.616 2.661 0.003 H9 L99 21 L99 H10 H10 H 0 1 N N N -2.397 19.719 -6.757 0.780 2.125 -0.004 H10 L99 22 # 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 L99 N3 C5 SING N N 1 L99 N2 C4 SING N N 2 L99 C5 C4 DOUB Y N 3 L99 C5 C6 SING Y N 4 L99 C4 C3 SING Y N 5 L99 C6 C1 DOUB Y N 6 L99 C3 C2 DOUB Y N 7 L99 C1 C2 SING Y N 8 L99 C1 C SING N N 9 L99 O C DOUB N N 10 L99 C N1 SING N N 11 L99 N1 N SING N N 12 L99 N1 H1 SING N N 13 L99 N H2 SING N N 14 L99 N H3 SING N N 15 L99 C6 H4 SING N N 16 L99 N3 H5 SING N N 17 L99 N3 H6 SING N N 18 L99 N2 H7 SING N N 19 L99 N2 H8 SING N N 20 L99 C3 H9 SING N N 21 L99 C2 H10 SING N N 22 # 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 L99 InChI InChI 1.03 "InChI=1S/C7H10N4O/c8-5-2-1-4(3-6(5)9)7(12)11-10/h1-3H,8-10H2,(H,11,12)" L99 InChIKey InChI 1.03 YGCXQTYRSKMILM-UHFFFAOYSA-N L99 SMILES_CANONICAL CACTVS 3.385 "NNC(=O)c1ccc(N)c(N)c1" L99 SMILES CACTVS 3.385 "NNC(=O)c1ccc(N)c(N)c1" L99 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1C(=O)NN)N)N" L99 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1C(=O)NN)N)N" # 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 L99 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3,4-bis(azanyl)benzohydrazide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L99 "Create component" 2017-04-13 EBI L99 "Initial release" 2017-07-12 RCSB #