data_T7V # _chem_comp.id T7V _chem_comp.name "N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 Cl N 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 197.661 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T7V _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 5RFP _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 T7V C10 C1 C 0 1 Y N N 12.814 0.274 23.178 2.039 2.045 0.775 C10 T7V 1 T7V C01 C2 C 0 1 N N N 8.841 -1.412 23.169 -1.541 1.016 -1.866 C01 T7V 2 T7V C02 C3 C 0 1 N N S 9.971 -2.191 22.501 -1.346 0.818 -0.361 C02 T7V 3 T7V C04 C4 C 0 1 N N N 9.162 -1.846 20.154 -3.213 -0.590 0.323 C04 T7V 4 T7V C06 C5 C 0 1 N N N 8.756 -2.500 18.831 -3.783 -1.924 0.733 C06 T7V 5 T7V C08 C6 C 0 1 Y N N 11.307 -1.466 22.469 0.125 0.856 -0.036 C08 T7V 6 T7V C09 C7 C 0 1 Y N N 11.570 -0.331 23.227 0.690 2.009 0.476 C09 T7V 7 T7V C11 C8 C 0 1 Y N N 13.822 -0.248 22.401 2.824 0.928 0.562 C11 T7V 8 T7V C12 C9 C 0 1 Y N N 13.562 -1.378 21.667 2.258 -0.229 0.054 C12 T7V 9 T7V C14 C10 C 0 1 Y N N 12.330 -1.985 21.698 0.907 -0.265 -0.240 C14 T7V 10 T7V N03 N1 N 0 1 N N N 9.553 -2.641 21.160 -1.901 -0.478 0.037 N03 T7V 11 T7V O05 O1 O 0 1 N N N 9.109 -0.614 20.236 -3.935 0.382 0.251 O05 T7V 12 T7V CL13 CL1 CL 0 0 N N N 14.808 -2.063 20.667 3.244 -1.632 -0.214 CL13 T7V 13 T7V H101 H1 H 0 0 N N N 12.996 1.167 23.757 2.481 2.947 1.170 H101 T7V 14 T7V H012 H2 H 0 0 N N N 9.163 -1.081 24.167 -2.605 0.988 -2.101 H012 T7V 15 T7V H011 H3 H 0 0 N N N 8.589 -0.534 22.556 -1.129 1.980 -2.162 H011 T7V 16 T7V H013 H4 H 0 0 N N N 7.956 -2.059 23.265 -1.029 0.220 -2.406 H013 T7V 17 T7V H021 H5 H 0 0 N N N 10.124 -3.095 23.108 -1.858 1.614 0.179 H021 T7V 18 T7V H1 H6 H 0 1 N N N 8.461 -1.722 18.112 -4.852 -1.819 0.922 H1 T7V 19 T7V H062 H7 H 0 0 N N N 9.607 -3.069 18.427 -3.625 -2.648 -0.067 H062 T7V 20 T7V H061 H8 H 0 0 N N N 7.909 -3.180 19.003 -3.286 -2.269 1.639 H061 T7V 21 T7V H091 H9 H 0 0 N N N 10.798 0.082 23.859 0.077 2.882 0.643 H091 T7V 22 T7V H111 H10 H 0 0 N N N 14.795 0.220 22.369 3.879 0.957 0.791 H111 T7V 23 T7V H141 H11 H 0 0 N N N 12.159 -2.877 21.114 0.465 -1.166 -0.640 H141 T7V 24 T7V H031 H12 H 0 0 N N N 9.562 -3.626 20.986 -1.324 -1.256 0.094 H031 T7V 25 # # 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 T7V C01 C02 SING N N 1 T7V N03 C04 SING N N 2 T7V C04 O05 DOUB N N 3 T7V C04 C06 SING N N 4 T7V C02 N03 SING N N 5 T7V C02 C08 SING N N 6 T7V C08 C09 DOUB Y N 7 T7V C09 C10 SING Y N 8 T7V C10 C11 DOUB Y N 9 T7V C11 C12 SING Y N 10 T7V C12 CL13 SING N N 11 T7V C12 C14 DOUB Y N 12 T7V C08 C14 SING Y N 13 T7V C10 H101 SING N N 14 T7V C01 H012 SING N N 15 T7V C01 H011 SING N N 16 T7V C01 H013 SING N N 17 T7V C02 H021 SING N N 18 T7V C06 H1 SING N N 19 T7V C06 H062 SING N N 20 T7V C06 H061 SING N N 21 T7V C09 H091 SING N N 22 T7V C11 H111 SING N N 23 T7V C14 H141 SING N N 24 T7V N03 H031 SING N N 25 # # 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 T7V SMILES ACDLabs 12.01 "c1cc(Cl)cc(C(C)NC(=O)C)c1" T7V InChI InChI 1.03 "InChI=1S/C10H12ClNO/c1-7(12-8(2)13)9-4-3-5-10(11)6-9/h3-7H,1-2H3,(H,12,13)/t7-/m0/s1" T7V InChIKey InChI 1.03 XDFGWKFEFHPPQO-ZETCQYMHSA-N T7V SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC(C)=O)c1cccc(Cl)c1" T7V SMILES CACTVS 3.385 "C[CH](NC(C)=O)c1cccc(Cl)c1" T7V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](c1cccc(c1)Cl)NC(=O)C" T7V SMILES "OpenEye OEToolkits" 2.0.7 "CC(c1cccc(c1)Cl)NC(=O)C" # # 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 T7V "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide" T7V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{R})-1-(3-chlorophenyl)ethyl]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 T7V "Create component" 2020-03-16 RCSB T7V "Initial release" 2020-03-25 RCSB ##