data_4ZM # _chem_comp.id 4ZM _chem_comp.name "ethyl N-{[3-(pyridin-4-yl)benzyl]carbamoyl}glycinate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-02 _chem_comp.pdbx_modified_date 2016-07-15 _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 313.351 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4ZM _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 5CBU _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 4ZM N N1 N 0 1 N N N -0.201 -2.298 3.584 2.941 -0.325 -0.142 N 4ZM 1 4ZM C C1 C 0 1 N N N 5.540 -1.093 4.822 8.724 1.531 0.383 C 4ZM 2 4ZM O O1 O 0 1 N N N 3.279 -1.573 4.325 6.484 0.684 -0.059 O 4ZM 3 4ZM N1 N2 N 0 1 N N N -1.683 -3.930 3.214 0.720 -1.029 -0.303 N1 4ZM 4 4ZM C1 C2 C 0 1 N N N 4.384 -1.976 5.202 7.289 1.418 0.901 C1 4ZM 5 4ZM O1 O2 O 0 1 N N N 1.764 -2.859 5.463 4.746 0.930 1.284 O1 4ZM 6 4ZM N2 N3 N 0 1 Y N N -7.305 -8.893 7.337 -6.353 2.678 -0.273 N2 4ZM 7 4ZM C2 C3 C 0 1 N N N 2.034 -2.143 4.513 5.190 0.496 0.248 C2 4ZM 8 4ZM O2 O3 O 0 1 N N N 0.252 -3.835 2.046 2.203 -1.472 -1.896 O2 4ZM 9 4ZM C3 C4 C 0 1 N N N 1.081 -1.645 3.480 4.293 -0.256 -0.701 C3 4ZM 10 4ZM C4 C5 C 0 1 N N N -0.507 -3.399 2.911 1.963 -0.960 -0.819 C4 4ZM 11 4ZM C5 C6 C 0 1 N N N -2.256 -5.166 2.676 -0.342 -1.719 -1.038 C5 4ZM 12 4ZM C6 C7 C 0 1 Y N N -2.367 -6.144 3.810 -1.624 -1.652 -0.250 C6 4ZM 13 4ZM C7 C8 C 0 1 Y N N -3.572 -6.640 4.336 -2.495 -0.599 -0.439 C7 4ZM 14 4ZM C8 C9 C 0 1 Y N N -3.630 -7.511 5.439 -3.681 -0.539 0.290 C8 4ZM 15 4ZM C11 C10 C 0 1 Y N N -1.177 -6.495 4.420 -1.929 -2.651 0.658 C11 4ZM 16 4ZM C10 C11 C 0 1 Y N N -1.212 -7.376 5.469 -3.105 -2.596 1.385 C10 4ZM 17 4ZM C9 C12 C 0 1 Y N N -2.401 -7.889 5.990 -3.980 -1.544 1.207 C9 4ZM 18 4ZM C12 C13 C 0 1 Y N N -4.905 -8.067 6.077 -4.621 0.592 0.092 C12 4ZM 19 4ZM C16 C14 C 0 1 Y N N -6.019 -7.275 6.148 -5.814 0.669 0.815 C16 4ZM 20 4ZM C15 C15 C 0 1 Y N N -7.219 -7.668 6.736 -6.660 1.738 0.600 C15 4ZM 21 4ZM C14 C16 C 0 1 Y N N -6.208 -9.684 7.314 -5.237 2.644 -0.976 C14 4ZM 22 4ZM C13 C17 C 0 1 Y N N -5.006 -9.305 6.721 -4.336 1.610 -0.823 C13 4ZM 23 4ZM H1 H1 H 0 1 N N N -0.890 -1.903 4.191 2.749 0.083 0.717 H1 4ZM 24 4ZM H2 H2 H 0 1 N N N 6.412 -1.341 5.445 9.141 0.533 0.247 H2 4ZM 25 4ZM H3 H3 H 0 1 N N N 5.789 -1.251 3.762 8.725 2.059 -0.571 H3 4ZM 26 4ZM H4 H4 H 0 1 N N N 5.264 -0.040 4.980 9.328 2.082 1.104 H4 4ZM 27 4ZM H5 H5 H 0 1 N N N -2.238 -3.434 3.881 0.529 -0.621 0.556 H5 4ZM 28 4ZM H6 H6 H 0 1 N N N 4.113 -1.822 6.257 7.288 0.890 1.855 H6 4ZM 29 4ZM H7 H7 H 0 1 N N N 4.638 -3.034 5.039 6.872 2.416 1.038 H7 4ZM 30 4ZM H8 H8 H 0 1 N N N 1.501 -1.840 2.482 4.679 -1.265 -0.843 H8 4ZM 31 4ZM H9 H9 H 0 1 N N N 0.942 -0.562 3.614 4.264 0.260 -1.660 H9 4ZM 32 4ZM H10 H10 H 0 1 N N N -3.252 -4.966 2.254 -0.485 -1.238 -2.006 H10 4ZM 33 4ZM H11 H11 H 0 1 N N N -1.601 -5.573 1.892 -0.061 -2.762 -1.188 H11 4ZM 34 4ZM H12 H12 H 0 1 N N N -4.499 -6.338 3.871 -2.258 0.178 -1.151 H12 4ZM 35 4ZM H13 H13 H 0 1 N N N -0.239 -6.083 4.077 -1.247 -3.476 0.800 H13 4ZM 36 4ZM H14 H14 H 0 1 N N N -0.278 -7.687 5.912 -3.338 -3.378 2.092 H14 4ZM 37 4ZM H15 H15 H 0 1 N N N -2.372 -8.579 6.820 -4.898 -1.502 1.776 H15 4ZM 38 4ZM H16 H16 H 0 1 N N N -5.964 -6.284 5.722 -6.072 -0.097 1.531 H16 4ZM 39 4ZM H17 H17 H 0 1 N N N -8.075 -7.010 6.717 -7.584 1.806 1.153 H17 4ZM 40 4ZM H18 H18 H 0 1 N N N -6.267 -10.657 7.778 -5.026 3.434 -1.680 H18 4ZM 41 4ZM H19 H19 H 0 1 N N N -4.153 -9.966 6.758 -3.424 1.588 -1.401 H19 4ZM 42 # 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 4ZM O2 C4 DOUB N N 1 4ZM C5 N1 SING N N 2 4ZM C5 C6 SING N N 3 4ZM C4 N1 SING N N 4 4ZM C4 N SING N N 5 4ZM C3 N SING N N 6 4ZM C3 C2 SING N N 7 4ZM C6 C7 DOUB Y N 8 4ZM C6 C11 SING Y N 9 4ZM O C2 SING N N 10 4ZM O C1 SING N N 11 4ZM C7 C8 SING Y N 12 4ZM C11 C10 DOUB Y N 13 4ZM C2 O1 DOUB N N 14 4ZM C C1 SING N N 15 4ZM C8 C9 DOUB Y N 16 4ZM C8 C12 SING N N 17 4ZM C10 C9 SING Y N 18 4ZM C12 C16 DOUB Y N 19 4ZM C12 C13 SING Y N 20 4ZM C16 C15 SING Y N 21 4ZM C13 C14 DOUB Y N 22 4ZM C15 N2 DOUB Y N 23 4ZM C14 N2 SING Y N 24 4ZM N H1 SING N N 25 4ZM C H2 SING N N 26 4ZM C H3 SING N N 27 4ZM C H4 SING N N 28 4ZM N1 H5 SING N N 29 4ZM C1 H6 SING N N 30 4ZM C1 H7 SING N N 31 4ZM C3 H8 SING N N 32 4ZM C3 H9 SING N N 33 4ZM C5 H10 SING N N 34 4ZM C5 H11 SING N N 35 4ZM C7 H12 SING N N 36 4ZM C11 H13 SING N N 37 4ZM C10 H14 SING N N 38 4ZM C9 H15 SING N N 39 4ZM C16 H16 SING N N 40 4ZM C15 H17 SING N N 41 4ZM C14 H18 SING N N 42 4ZM C13 H19 SING N N 43 # 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 4ZM SMILES ACDLabs 12.01 "N(CC(OCC)=O)C(NCc1cc(ccc1)c2ccncc2)=O" 4ZM InChI InChI 1.03 "InChI=1S/C17H19N3O3/c1-2-23-16(21)12-20-17(22)19-11-13-4-3-5-15(10-13)14-6-8-18-9-7-14/h3-10H,2,11-12H2,1H3,(H2,19,20,22)" 4ZM InChIKey InChI 1.03 RQULFHOUPQXHRG-UHFFFAOYSA-N 4ZM SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)CNC(=O)NCc1cccc(c1)c2ccncc2" 4ZM SMILES CACTVS 3.385 "CCOC(=O)CNC(=O)NCc1cccc(c1)c2ccncc2" 4ZM SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCOC(=O)CNC(=O)NCc1cccc(c1)c2ccncc2" 4ZM SMILES "OpenEye OEToolkits" 1.9.2 "CCOC(=O)CNC(=O)NCc1cccc(c1)c2ccncc2" # 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 4ZM "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl N-{[3-(pyridin-4-yl)benzyl]carbamoyl}glycinate" 4ZM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "ethyl 2-[(3-pyridin-4-ylphenyl)methylcarbamoylamino]ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4ZM "Create component" 2015-07-02 EBI 4ZM "Initial release" 2016-07-20 RCSB #