data_93E # _chem_comp.id 93E _chem_comp.name 3-chloranylpyridin-2-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H5 Cl N2" _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 128.560 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 93E _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 5NOQ _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 93E C1 C1 C 0 1 Y N N -5.279 18.931 -8.467 2.361 -0.046 -0.003 C1 93E 1 93E C3 C2 C 0 1 Y N N -3.452 19.765 -7.194 0.441 -1.470 0.002 C3 93E 2 93E CL CL1 CL 0 0 N N N -2.854 22.411 -7.116 -2.080 -0.467 -0.001 CL 93E 3 93E C4 C3 C 0 1 Y N N -3.783 21.044 -7.628 -0.349 -0.335 -0.002 C4 93E 4 93E C C4 C 0 1 Y N N -4.868 21.207 -8.478 0.263 0.916 0.004 C 93E 5 93E N N1 N 0 1 N N N -5.193 22.452 -8.903 -0.519 2.066 0.001 N 93E 6 93E C2 C5 C 0 1 Y N N -4.211 18.684 -7.618 1.822 -1.317 0.001 C2 93E 7 93E N1 N2 N 0 1 Y N N -5.609 20.154 -8.892 1.582 1.020 -0.001 N1 93E 8 93E H1 H1 H 0 1 N N N -5.873 18.094 -8.801 3.434 0.077 -0.003 H1 93E 9 93E H2 H2 H 0 1 N N N -2.611 19.615 -6.533 -0.005 -2.454 0.006 H2 93E 10 93E H3 H3 H 0 1 N N N -5.991 22.402 -9.503 -1.486 1.995 -0.006 H3 93E 11 93E H4 H4 H 0 1 N N N -5.405 23.029 -8.114 -0.097 2.940 0.005 H4 93E 12 93E H5 H5 H 0 1 N N N -3.977 17.680 -7.296 2.467 -2.183 0.004 H5 93E 13 # 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 93E N C SING N N 1 93E N1 C DOUB Y N 2 93E N1 C1 SING Y N 3 93E C C4 SING Y N 4 93E C1 C2 DOUB Y N 5 93E C4 C3 DOUB Y N 6 93E C4 CL SING N N 7 93E C2 C3 SING Y N 8 93E C1 H1 SING N N 9 93E C3 H2 SING N N 10 93E N H3 SING N N 11 93E N H4 SING N N 12 93E C2 H5 SING N N 13 # 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 93E InChI InChI 1.03 "InChI=1S/C5H5ClN2/c6-4-2-1-3-8-5(4)7/h1-3H,(H2,7,8)" 93E InChIKey InChI 1.03 RZJPBQGRCNJYBU-UHFFFAOYSA-N 93E SMILES_CANONICAL CACTVS 3.385 Nc1ncccc1Cl 93E SMILES CACTVS 3.385 Nc1ncccc1Cl 93E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(nc1)N)Cl" 93E SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(nc1)N)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 93E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 3-chloranylpyridin-2-amine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 93E "Create component" 2017-04-13 RCSB 93E "Initial release" 2017-07-12 RCSB #