data_5G1 # _chem_comp.id 5G1 _chem_comp.name 2-chlorobenzohydrazide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 Cl N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-22 _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 170.596 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5G1 _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 5DR8 _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 5G1 C4 C1 C 0 1 Y N N 1.965 7.640 9.577 -0.081 -0.473 -0.001 C4 5G1 1 5G1 C5 C2 C 0 1 Y N N 3.105 8.422 9.752 -0.409 -1.830 -0.000 C5 5G1 2 5G1 C6 C3 C 0 1 N N N 1.999 6.193 9.962 1.336 -0.052 -0.010 C6 5G1 3 5G1 N1 N1 N 0 1 N N N 2.182 3.929 9.174 3.624 -0.589 -0.025 N1 5G1 4 5G1 CL CL1 CL 0 0 N N N -0.606 7.320 8.744 -0.702 2.175 -0.001 CL 5G1 5 5G1 C3 C4 C 0 1 Y N N 0.831 8.242 9.035 -1.098 0.484 0.001 C3 5G1 6 5G1 C2 C5 C 0 1 Y N N 0.826 9.581 8.687 -2.420 0.083 0.004 C2 5G1 7 5G1 C1 C6 C 0 1 Y N N 1.967 10.335 8.869 -2.736 -1.263 0.004 C1 5G1 8 5G1 C C7 C 0 1 Y N N 3.100 9.760 9.396 -1.732 -2.217 0.008 C 5G1 9 5G1 O O1 O 0 1 N N N 1.817 5.836 11.127 1.618 1.131 -0.011 O 5G1 10 5G1 N N2 N 0 1 N N N 2.223 5.324 8.974 2.314 -0.978 -0.017 N 5G1 11 5G1 H1 H1 H 0 1 N N N 3.999 7.981 10.168 0.373 -2.576 -0.006 H1 5G1 12 5G1 H2 H2 H 0 1 N N N 2.377 3.462 8.311 3.825 0.018 0.755 H2 5G1 13 5G1 H3 H3 H 0 1 N N N 2.867 3.670 9.855 4.239 -1.388 -0.030 H3 5G1 14 5G1 H4 H4 H 0 1 N N N -0.065 10.033 8.276 -3.208 0.821 0.001 H4 5G1 15 5G1 H5 H5 H 0 1 N N N 1.971 11.380 8.597 -3.771 -1.572 0.007 H5 5G1 16 5G1 H6 H6 H 0 1 N N N 3.991 10.355 9.533 -1.987 -3.266 0.009 H6 5G1 17 5G1 H7 H7 H 0 1 N N N 2.427 5.675 8.060 2.089 -1.922 -0.017 H7 5G1 18 # 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 5G1 C2 C1 DOUB Y N 1 5G1 C2 C3 SING Y N 2 5G1 CL C3 SING N N 3 5G1 C1 C SING Y N 4 5G1 N N1 SING N N 5 5G1 N C6 SING N N 6 5G1 C3 C4 DOUB Y N 7 5G1 C C5 DOUB Y N 8 5G1 C4 C5 SING Y N 9 5G1 C4 C6 SING N N 10 5G1 C6 O DOUB N N 11 5G1 C5 H1 SING N N 12 5G1 N1 H2 SING N N 13 5G1 N1 H3 SING N N 14 5G1 C2 H4 SING N N 15 5G1 C1 H5 SING N N 16 5G1 C H6 SING N N 17 5G1 N H7 SING N N 18 # 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 5G1 SMILES ACDLabs 12.01 "c1(ccccc1Cl)C(=O)NN" 5G1 InChI InChI 1.03 "InChI=1S/C7H7ClN2O/c8-6-4-2-1-3-5(6)7(11)10-9/h1-4H,9H2,(H,10,11)" 5G1 InChIKey InChI 1.03 KPPNLSKVTKSSTG-UHFFFAOYSA-N 5G1 SMILES_CANONICAL CACTVS 3.385 "NNC(=O)c1ccccc1Cl" 5G1 SMILES CACTVS 3.385 "NNC(=O)c1ccccc1Cl" 5G1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)C(=O)NN)Cl" 5G1 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)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 5G1 "SYSTEMATIC NAME" ACDLabs 12.01 2-chlorobenzohydrazide 5G1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 2-chloranylbenzohydrazide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5G1 "Create component" 2015-09-22 EBI 5G1 "Initial release" 2016-09-28 RCSB #