data_YIE # _chem_comp.id YIE _chem_comp.name "5-[(4-chlorophenyl)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H6 Cl N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2015-11-15 _chem_comp.pdbx_modified_date 2016-02-26 _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 193.613 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YIE _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 5FNG _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 YIE CL1 CL1 CL 0 0 N N N -6.850 6.407 12.453 -4.119 -0.003 0.713 CL1 YIE 1 YIE C2 C2 C 0 1 Y N N -6.138 5.015 13.160 -2.509 -0.001 0.065 C2 YIE 2 YIE C5 C5 C 0 1 Y N N -5.662 4.038 12.318 -1.867 1.199 -0.189 C5 YIE 3 YIE C6 C6 C 0 1 Y N N -5.072 2.915 12.855 -0.585 1.200 -0.704 C6 YIE 4 YIE C7 C7 C 0 1 Y N N -4.971 2.765 14.221 0.056 0.004 -0.967 C7 YIE 5 YIE C4 C4 C 0 1 Y N N -5.466 3.766 15.058 -0.585 -1.194 -0.715 C4 YIE 6 YIE C3 C3 C 0 1 Y N N -6.031 4.888 14.526 -1.864 -1.197 -0.193 C3 YIE 7 YIE C8 C8 C 0 1 N N N -4.292 1.504 14.740 1.454 0.006 -1.530 C8 YIE 8 YIE C9 C9 C 0 1 Y N N -4.816 1.185 16.077 2.451 0.002 -0.400 C9 YIE 9 YIE N10 N10 N -1 1 Y N N -4.480 1.745 17.240 2.969 1.063 0.201 N10 YIE 10 YIE N11 N11 N 0 1 Y N N -5.281 1.123 18.137 3.777 0.640 1.112 N11 YIE 11 YIE N12 N12 N 0 1 Y N N -6.063 0.227 17.500 3.782 -0.648 1.103 N12 YIE 12 YIE N13 N13 N 0 1 Y N N -5.777 0.282 16.173 2.974 -1.064 0.188 N13 YIE 13 YIE H4 H4 H 0 1 N N N -5.402 3.652 16.130 -0.082 -2.129 -0.916 H4 YIE 14 YIE H3 H3 H 0 1 N N N -6.393 5.673 15.174 -2.365 -2.134 0.005 H3 YIE 15 YIE H6 H6 H 0 1 N N N -4.686 2.147 12.201 -0.083 2.136 -0.902 H6 YIE 16 YIE H5 H5 H 0 1 N N N -5.750 4.150 11.247 -2.368 2.133 0.016 H5 YIE 17 YIE H81C H81C H 0 0 N N N -4.498 0.668 14.056 1.599 -0.881 -2.146 H81C YIE 18 YIE H82C H82C H 0 0 N N N -3.206 1.670 14.801 1.599 0.899 -2.139 H82C YIE 19 # 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 YIE C4 C3 DOUB Y N 1 YIE C4 C7 SING Y N 2 YIE C6 C5 SING Y N 3 YIE C6 C7 DOUB Y N 4 YIE C3 C2 SING Y N 5 YIE C5 C2 DOUB Y N 6 YIE C7 C8 SING N N 7 YIE C2 CL1 SING N N 8 YIE C9 C8 SING N N 9 YIE C9 N13 DOUB Y N 10 YIE C9 N10 SING Y N 11 YIE N13 N12 SING Y N 12 YIE N10 N11 SING Y N 13 YIE N12 N11 DOUB Y N 14 YIE C4 H4 SING N N 15 YIE C3 H3 SING N N 16 YIE C6 H6 SING N N 17 YIE C5 H5 SING N N 18 YIE C8 H81C SING N N 19 YIE C8 H82C SING N N 20 # 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 YIE InChI InChI 1.03 "InChI=1S/C8H6ClN4/c9-7-3-1-6(2-4-7)5-8-10-12-13-11-8/h1-4H,5H2/q-1" YIE InChIKey InChI 1.03 OWOYHKRGEMFARF-UHFFFAOYSA-N YIE SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(Cc2[n-]nnn2)cc1" YIE SMILES CACTVS 3.385 "Clc1ccc(Cc2[n-]nnn2)cc1" YIE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1Cc2[n-]nnn2)Cl" YIE SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1Cc2[n-]nnn2)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 YIE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[(4-chlorophenyl)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YIE "Create component" 2015-11-15 EBI YIE "Initial release" 2016-03-02 RCSB #