data_NY7 # _chem_comp.id NY7 _chem_comp.name "N-(2-methoxy-5-methylphenyl)glycinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-29 _chem_comp.pdbx_modified_date 2019-07-05 _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 194.230 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NY7 _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 5QRU _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 NY7 N1 N1 N 0 1 N N N 22.413 13.474 -1.031 0.989 0.798 0.338 N1 NY7 1 NY7 C4 C1 C 0 1 Y N N 20.652 11.630 2.270 -2.661 -1.174 -0.100 C4 NY7 2 NY7 C5 C2 C 0 1 Y N N 21.936 11.216 1.901 -1.497 -1.901 0.068 C5 NY7 3 NY7 C6 C3 C 0 1 N N N 22.651 10.140 2.663 -1.548 -3.407 0.092 C6 NY7 4 NY7 C7 C4 C 0 1 Y N N 22.529 11.818 0.813 -0.286 -1.250 0.213 C7 NY7 5 NY7 C8 C5 C 0 1 Y N N 21.873 12.814 0.098 -0.237 0.136 0.191 C8 NY7 6 NY7 C10 C6 C 0 1 N N N 23.882 14.221 -2.784 3.461 0.836 0.282 C10 NY7 7 NY7 C1 C7 C 0 1 N N N 18.610 14.209 -0.462 -2.610 2.911 -0.178 C1 NY7 8 NY7 C2 C8 C 0 1 Y N N 20.581 13.219 0.481 -1.410 0.868 0.022 C2 NY7 9 NY7 C3 C9 C 0 1 Y N N 19.978 12.612 1.578 -2.619 0.208 -0.129 C3 NY7 10 NY7 C9 C10 C 0 1 N N N 23.642 13.348 -1.575 2.136 0.173 0.008 C9 NY7 11 NY7 N2 N2 N 0 1 N N N 25.147 14.962 -2.612 4.550 -0.043 -0.166 N2 NY7 12 NY7 O1 O1 O 0 1 N N N 20.024 14.203 -0.284 -1.368 2.227 -0.001 O1 NY7 13 NY7 O2 O2 O 0 1 N N N 24.526 12.607 -1.153 2.102 -0.924 -0.510 O2 NY7 14 NY7 H1 H1 H 0 1 N N N 21.802 14.121 -1.487 1.012 1.708 0.674 H1 NY7 15 NY7 H2 H2 H 0 1 N N N 20.176 11.167 3.121 -3.605 -1.686 -0.213 H2 NY7 16 NY7 H3 H3 H 0 1 N N N 23.239 10.594 3.474 -1.427 -3.791 -0.921 H3 NY7 17 NY7 H4 H4 H 0 1 N N N 21.915 9.442 3.090 -0.746 -3.788 0.724 H4 NY7 18 NY7 H5 H5 H 0 1 N N N 23.323 9.595 1.984 -2.510 -3.731 0.491 H5 NY7 19 NY7 H6 H6 H 0 1 N N N 23.519 11.511 0.510 0.621 -1.821 0.344 H6 NY7 20 NY7 H7 H7 H 0 1 N N N 23.051 14.934 -2.892 3.513 1.782 -0.256 H7 NY7 21 NY7 H8 H8 H 0 1 N N N 23.945 13.592 -3.684 3.561 1.020 1.352 H8 NY7 22 NY7 H9 H9 H 0 1 N N N 18.324 15.059 -1.099 -3.055 2.616 -1.128 H9 NY7 23 NY7 H10 H10 H 0 1 N N N 18.297 13.270 -0.942 -3.287 2.652 0.636 H10 NY7 24 NY7 H11 H11 H 0 1 N N N 18.118 14.303 0.517 -2.435 3.987 -0.177 H11 NY7 25 NY7 H12 H12 H 0 1 N N N 18.986 12.909 1.886 -3.530 0.773 -0.260 H12 NY7 26 NY7 H13 H13 H 0 1 N N N 25.307 15.540 -3.412 4.445 -0.282 -1.140 H13 NY7 27 NY7 H14 H14 H 0 1 N N N 25.090 15.534 -1.794 5.450 0.380 0.007 H14 NY7 28 # # 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 NY7 C10 N2 SING N N 1 NY7 C10 C9 SING N N 2 NY7 C9 O2 DOUB N N 3 NY7 C9 N1 SING N N 4 NY7 N1 C8 SING N N 5 NY7 C1 O1 SING N N 6 NY7 O1 C2 SING N N 7 NY7 C8 C2 DOUB Y N 8 NY7 C8 C7 SING Y N 9 NY7 C2 C3 SING Y N 10 NY7 C7 C5 DOUB Y N 11 NY7 C3 C4 DOUB Y N 12 NY7 C5 C4 SING Y N 13 NY7 C5 C6 SING N N 14 NY7 N1 H1 SING N N 15 NY7 C4 H2 SING N N 16 NY7 C6 H3 SING N N 17 NY7 C6 H4 SING N N 18 NY7 C6 H5 SING N N 19 NY7 C7 H6 SING N N 20 NY7 C10 H7 SING N N 21 NY7 C10 H8 SING N N 22 NY7 C1 H9 SING N N 23 NY7 C1 H10 SING N N 24 NY7 C1 H11 SING N N 25 NY7 C3 H12 SING N N 26 NY7 N2 H13 SING N N 27 NY7 N2 H14 SING N N 28 # # 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 NY7 SMILES ACDLabs 12.01 "N(c1cc(ccc1OC)C)C(CN)=O" NY7 InChI InChI 1.03 "InChI=1S/C10H14N2O2/c1-7-3-4-9(14-2)8(5-7)12-10(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)" NY7 InChIKey InChI 1.03 SRFLDWOWAGQZAD-UHFFFAOYSA-N NY7 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(C)cc1NC(=O)CN" NY7 SMILES CACTVS 3.385 "COc1ccc(C)cc1NC(=O)CN" NY7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1)NC(=O)CN)OC" NY7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1)NC(=O)CN)OC" # # 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 NY7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-methoxy-5-methylphenyl)glycinamide" NY7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-azanyl-~{N}-(2-methoxy-5-methyl-phenyl)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 NY7 "Create component" 2019-05-29 RCSB NY7 "Initial release" 2019-07-10 RCSB ##