data_T8V # _chem_comp.id T8V _chem_comp.name "N-(2-chloropyridin-3-yl)acetamide" _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 2020-03-16 _chem_comp.pdbx_modified_date 2020-03-20 _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 T8V _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 5RFZ _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 T8V N1 N1 N 0 1 Y N N 4.936 -4.636 23.570 -2.344 -0.225 -0.159 N1 T8V 1 T8V C4 C1 C 0 1 Y N N 5.016 -2.300 24.071 -1.263 -2.294 0.118 C4 T8V 2 T8V C5 C2 C 0 1 Y N N 4.525 -3.572 24.266 -2.401 -1.542 -0.108 C5 T8V 3 T8V C6 C3 C 0 1 Y N N 5.861 -4.455 22.652 -1.210 0.428 0.000 C6 T8V 4 T8V N N2 N 0 1 N N N 7.412 -3.109 21.380 1.180 0.437 0.400 N T8V 5 T8V C C4 C 0 1 N N N 8.455 -2.555 19.338 3.614 0.696 0.048 C T8V 6 T8V O O1 O 0 1 N N N 6.272 -3.538 19.454 2.344 -1.208 -0.527 O T8V 7 T8V C1 C5 C 0 1 N N N 7.257 -3.129 20.046 2.335 -0.094 -0.047 C1 T8V 8 T8V C2 C6 C 0 1 Y N N 6.417 -3.214 22.374 -0.023 -0.259 0.231 C2 T8V 9 T8V C3 C7 C 0 1 Y N N 5.984 -2.112 23.108 -0.049 -1.649 0.291 C3 T8V 10 T8V CL1 CL1 CL 0 0 N N N 6.370 -5.863 21.785 -1.198 2.162 -0.079 CL1 T8V 11 T8V H4 H1 H 0 1 N N N 4.651 -1.470 24.658 -1.320 -3.371 0.158 H4 T8V 12 T8V H5 H2 H 0 1 N N N 3.767 -3.717 25.022 -3.350 -2.040 -0.243 H5 T8V 13 T8V H2 H3 H 0 1 N N N 8.351 -3.007 21.710 1.182 1.302 0.839 H2 T8V 14 T8V H H4 H 0 1 N N N 8.283 -2.574 18.252 3.410 1.665 0.503 H T8V 15 T8V H6 H5 H 0 1 N N N 8.612 -1.517 19.666 4.333 0.152 0.661 H6 T8V 16 T8V H1 H6 H 0 1 N N N 9.345 -3.155 19.579 4.026 0.843 -0.950 H1 T8V 17 T8V H3 H7 H 0 1 N N N 6.398 -1.131 22.926 0.856 -2.212 0.469 H3 T8V 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 T8V C1 C SING N N 1 T8V C1 O DOUB N N 2 T8V N C1 SING N N 3 T8V C2 N SING N N 4 T8V C3 C2 DOUB Y N 5 T8V C4 C3 SING Y N 6 T8V C5 C4 DOUB Y N 7 T8V N1 C5 SING Y N 8 T8V C6 N1 DOUB Y N 9 T8V C6 C2 SING Y N 10 T8V CL1 C6 SING N N 11 T8V C4 H4 SING N N 12 T8V C5 H5 SING N N 13 T8V N H2 SING N N 14 T8V C H SING N N 15 T8V C H6 SING N N 16 T8V C H1 SING N N 17 T8V C3 H3 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 T8V SMILES ACDLabs 12.01 "n1cccc(c1Cl)NC(C)=O" T8V InChI InChI 1.03 "InChI=1S/C7H7ClN2O/c1-5(11)10-6-3-2-4-9-7(6)8/h2-4H,1H3,(H,10,11)" T8V InChIKey InChI 1.03 KWZIDENWDCKKPW-UHFFFAOYSA-N T8V SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1cccnc1Cl" T8V SMILES CACTVS 3.385 "CC(=O)Nc1cccnc1Cl" T8V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1cccnc1Cl" T8V SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1cccnc1Cl" # # 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 T8V "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-chloropyridin-3-yl)acetamide" T8V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(2-chloranylpyridin-3-yl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site T8V "Create component" 2020-03-16 RCSB T8V "Initial release" 2020-03-25 RCSB ##