data_6AV # _chem_comp.id 6AV _chem_comp.name "5-chloro-2-(1H-imidazol-1-yl)aniline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 Cl N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-26 _chem_comp.pdbx_modified_date 2017-02-17 _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 193.633 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6AV _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 5IFB _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 6AV N1 N1 N 0 1 Y N N -29.428 -46.350 61.582 1.883 0.223 0.031 N1 6AV 1 6AV C2 C1 C 0 1 Y N N -30.799 -42.537 62.542 -2.292 0.155 0.023 C2 6AV 2 6AV C3 C2 C 0 1 Y N N -31.030 -43.102 61.296 -1.617 1.351 0.197 C3 6AV 3 6AV C4 C3 C 0 1 Y N N -30.568 -44.373 60.991 -0.236 1.375 0.201 C4 6AV 4 6AV C6 C4 C 0 1 Y N N -30.233 -47.401 61.497 2.685 1.060 -0.701 C6 6AV 5 6AV C7 C5 C 0 1 Y N N -29.371 -48.410 61.103 3.959 0.743 -0.397 C7 6AV 6 6AV C8 C6 C 0 1 Y N N -28.158 -46.566 61.259 2.703 -0.575 0.763 C8 6AV 7 6AV CL CL1 CL 0 0 N N N -31.428 -40.899 62.874 -4.028 0.132 0.022 CL 6AV 8 6AV C1 C7 C 0 1 Y N N -30.103 -43.220 63.522 -1.587 -1.021 -0.155 C1 6AV 9 6AV C5 C8 C 0 1 Y N N -29.865 -45.140 61.913 0.479 0.200 0.028 C5 6AV 10 6AV C C9 C 0 1 Y N N -29.631 -44.495 63.247 -0.199 -1.005 -0.153 C 6AV 11 6AV N N2 N 0 1 N N N -28.956 -45.160 64.217 0.517 -2.192 -0.332 N 6AV 12 6AV N2 N3 N 0 1 Y N N -28.120 -47.887 60.965 3.940 -0.258 0.494 N2 6AV 13 6AV H1 H1 H 0 1 N N N -31.578 -42.543 60.552 -2.173 2.267 0.331 H1 6AV 14 6AV H2 H2 H 0 1 N N N -30.760 -44.779 60.009 0.287 2.310 0.337 H2 6AV 15 6AV H3 H3 H 0 1 N N N -31.295 -47.456 61.687 2.359 1.826 -1.389 H3 6AV 16 6AV H4 H4 H 0 1 N N N -29.645 -49.441 60.933 4.842 1.214 -0.803 H4 6AV 17 6AV H5 H5 H 0 1 N N N -27.346 -45.855 61.236 2.384 -1.344 1.450 H5 6AV 18 6AV H6 H6 H 0 1 N N N -29.929 -42.768 64.487 -2.115 -1.953 -0.294 H6 6AV 19 6AV H7 H7 H 0 1 N N N -28.893 -44.586 65.033 1.487 -2.179 -0.331 H7 6AV 20 6AV H8 H8 H 0 1 N N N -29.441 -46.005 64.441 0.043 -3.029 -0.458 H8 6AV 21 # 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 6AV N2 C7 SING Y N 1 6AV N2 C8 DOUB Y N 2 6AV C4 C3 DOUB Y N 3 6AV C4 C5 SING Y N 4 6AV C7 C6 DOUB Y N 5 6AV C8 N1 SING Y N 6 6AV C3 C2 SING Y N 7 6AV C6 N1 SING Y N 8 6AV N1 C5 SING N N 9 6AV C5 C DOUB Y N 10 6AV C2 CL SING N N 11 6AV C2 C1 DOUB Y N 12 6AV C C1 SING Y N 13 6AV C N SING N N 14 6AV C3 H1 SING N N 15 6AV C4 H2 SING N N 16 6AV C6 H3 SING N N 17 6AV C7 H4 SING N N 18 6AV C8 H5 SING N N 19 6AV C1 H6 SING N N 20 6AV N H7 SING N N 21 6AV N H8 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 6AV SMILES ACDLabs 12.01 "n2(c1ccc(Cl)cc1N)ccnc2" 6AV InChI InChI 1.03 "InChI=1S/C9H8ClN3/c10-7-1-2-9(8(11)5-7)13-4-3-12-6-13/h1-6H,11H2" 6AV InChIKey InChI 1.03 NXMIFEKRFFTKOE-UHFFFAOYSA-N 6AV SMILES_CANONICAL CACTVS 3.385 "Nc1cc(Cl)ccc1n2ccnc2" 6AV SMILES CACTVS 3.385 "Nc1cc(Cl)ccc1n2ccnc2" 6AV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(c(cc1Cl)N)n2ccnc2" 6AV SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(c(cc1Cl)N)n2ccnc2" # 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 6AV "SYSTEMATIC NAME" ACDLabs 12.01 "5-chloro-2-(1H-imidazol-1-yl)aniline" 6AV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 5-chloranyl-2-imidazol-1-yl-aniline # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6AV "Create component" 2016-02-26 RCSB 6AV "Initial release" 2017-02-22 RCSB #