data_L97 # _chem_comp.id L97 _chem_comp.name 2-chloranylpyridin-3-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 L97 _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 5NOX _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 L97 CL CL1 CL 0 0 N N N -2.699 22.247 -7.030 2.054 -0.488 -0.000 CL L97 1 L97 C4 C1 C 0 1 Y N N -3.779 20.957 -7.473 0.326 -0.324 0.001 C4 L97 2 L97 C C2 C 0 1 Y N N -4.973 21.243 -8.093 -0.245 0.943 -0.001 C L97 3 L97 N N1 N 0 1 N N N -5.223 22.499 -8.534 0.561 2.085 0.002 N L97 4 L97 N1 N2 N 0 1 Y N N -3.359 19.716 -7.183 -0.432 -1.403 -0.001 N1 L97 5 L97 C3 C3 C 0 1 Y N N -4.195 18.696 -7.546 -1.749 -1.327 0.000 C3 L97 6 L97 C2 C4 C 0 1 Y N N -5.415 18.936 -8.187 -2.390 -0.102 0.004 C2 L97 7 L97 C1 C5 C 0 1 Y N N -5.797 20.223 -8.447 -1.633 1.059 -0.005 C1 L97 8 L97 H1 H1 H 0 1 N N N -4.524 23.122 -8.182 1.527 1.997 0.004 H1 L97 9 L97 H2 H2 H 0 1 N N N -5.207 22.511 -9.534 0.155 2.966 0.000 H2 L97 10 L97 H3 H3 H 0 1 N N N -3.905 17.678 -7.332 -2.335 -2.234 -0.002 H3 L97 11 L97 H4 H4 H 0 1 N N N -6.050 18.111 -8.474 -3.469 -0.050 0.004 H4 L97 12 L97 H5 H5 H 0 1 N N N -6.742 20.426 -8.928 -2.107 2.029 -0.003 H5 L97 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 L97 N C SING N N 1 L97 C1 C2 DOUB Y N 2 L97 C1 C SING Y N 3 L97 C2 C3 SING Y N 4 L97 C C4 DOUB Y N 5 L97 C3 N1 DOUB Y N 6 L97 C4 N1 SING Y N 7 L97 C4 CL SING N N 8 L97 N H1 SING N N 9 L97 N H2 SING N N 10 L97 C3 H3 SING N N 11 L97 C2 H4 SING N N 12 L97 C1 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 L97 InChI InChI 1.03 "InChI=1S/C5H5ClN2/c6-5-4(7)2-1-3-8-5/h1-3H,7H2" L97 InChIKey InChI 1.03 MEQBJJUWDCYIAB-UHFFFAOYSA-N L97 SMILES_CANONICAL CACTVS 3.385 Nc1cccnc1Cl L97 SMILES CACTVS 3.385 Nc1cccnc1Cl L97 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(nc1)Cl)N" L97 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(nc1)Cl)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 L97 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 2-chloranylpyridin-3-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 L97 "Create component" 2017-04-13 EBI L97 "Initial release" 2017-07-12 RCSB #