data_4ZO # _chem_comp.id 4ZO _chem_comp.name "ethyl N-{[4-(acetylamino)benzyl]carbamoyl}glycinate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N3 O4" _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 293.318 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4ZO _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 5CBW _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 4ZO C3 C1 C 0 1 N N N -5.675 -8.910 6.795 6.532 -0.881 -0.303 C3 4ZO 1 4ZO C5 C2 C 0 1 N N N -6.872 -8.517 5.947 7.883 -1.508 -0.075 C5 4ZO 2 4ZO CAA C3 C 0 1 Y N N -3.613 -6.441 3.476 2.601 0.479 -0.959 CAA 4ZO 3 4ZO CAB C4 C 0 1 Y N N -4.347 -7.224 4.389 3.805 -0.179 -0.801 CAB 4ZO 4 4ZO CAC C5 C 0 1 Y N N -3.776 -7.714 5.600 4.348 -0.335 0.467 CAC 4ZO 5 4ZO CAD C6 C 0 1 Y N N -2.389 -7.424 5.809 3.678 0.172 1.573 CAD 4ZO 6 4ZO CAE C7 C 0 1 Y N N -1.672 -6.618 4.910 2.475 0.829 1.409 CAE 4ZO 7 4ZO CAF C8 C 0 1 Y N N -2.280 -6.142 3.740 1.937 0.983 0.144 CAF 4ZO 8 4ZO CAG C9 C 0 1 N N N -1.500 -5.268 2.776 0.624 1.702 -0.032 CAG 4ZO 9 4ZO NAH N1 N 0 1 N N N -1.475 -3.924 3.446 -0.476 0.737 0.052 NAH 4ZO 10 4ZO CAI C10 C 0 1 N N N -0.355 -3.150 3.203 -1.750 1.156 -0.078 CAI 4ZO 11 4ZO OAO O1 O 0 1 N N N 0.504 -3.455 2.430 -1.988 2.334 -0.264 OAO 4ZO 12 4ZO NAJ N2 N 0 1 N N N -0.333 -1.925 3.890 -2.762 0.269 -0.001 NAJ 4ZO 13 4ZO CAK C11 C 0 1 N N N 0.896 -1.103 3.864 -4.147 0.723 -0.141 CAK 4ZO 14 4ZO CAL C12 C 0 1 N N N 1.904 -1.758 4.785 -5.078 -0.455 -0.017 CAL 4ZO 15 4ZO OAQ O2 O 0 1 N N N 1.509 -2.679 5.564 -4.630 -1.562 0.170 OAQ 4ZO 16 4ZO OAM O3 O 0 1 N N N 3.230 -1.152 4.660 -6.405 -0.276 -0.114 OAM 4ZO 17 4ZO CAN C13 C 0 1 N N N 4.373 -1.978 4.914 -7.241 -1.456 0.015 CAN 4ZO 18 4ZO CAP C14 C 0 1 N N N 5.495 -1.018 4.831 -8.711 -1.057 -0.122 CAP 4ZO 19 4ZO N2 N3 N 0 1 N N N -4.388 -8.481 6.593 5.567 -1.002 0.631 N2 4ZO 20 4ZO O4 O4 O 0 1 N N N -5.905 -9.672 7.760 6.314 -0.264 -1.324 O4 4ZO 21 4ZO H1 H1 H 0 1 N N N -7.779 -8.994 6.348 8.533 -0.796 0.432 H1 4ZO 22 4ZO H2 H2 H 0 1 N N N -6.993 -7.424 5.968 7.771 -2.401 0.540 H2 4ZO 23 4ZO H3 H3 H 0 1 N N N -6.711 -8.848 4.910 8.323 -1.782 -1.035 H3 4ZO 24 4ZO H4 H4 H 0 1 N N N -4.083 -6.075 2.575 2.180 0.605 -1.946 H4 4ZO 25 4ZO H5 H5 H 0 1 N N N -5.376 -7.461 4.164 4.323 -0.573 -1.663 H5 4ZO 26 4ZO H6 H6 H 0 1 N N N -1.886 -7.832 6.673 4.098 0.052 2.561 H6 4ZO 27 4ZO H7 H7 H 0 1 N N N -0.644 -6.363 5.122 1.954 1.224 2.269 H7 4ZO 28 4ZO H8 H8 H 0 1 N N N -2.008 -5.210 1.802 0.511 2.450 0.753 H8 4ZO 29 4ZO H9 H9 H 0 1 N N N -0.480 -5.654 2.636 0.605 2.191 -1.006 H9 4ZO 30 4ZO H10 H10 H 0 1 N N N -2.222 -3.608 4.031 -0.287 -0.202 0.201 H10 4ZO 31 4ZO H11 H11 H 0 1 N N N -1.140 -1.612 4.391 -2.573 -0.671 0.148 H11 4ZO 32 4ZO H12 H12 H 0 1 N N N 1.296 -1.059 2.840 -4.373 1.449 0.640 H12 4ZO 33 4ZO H13 H13 H 0 1 N N N 0.674 -0.084 4.215 -4.279 1.189 -1.118 H13 4ZO 34 4ZO H14 H14 H 0 1 N N N 4.317 -2.437 5.912 -6.984 -2.171 -0.766 H14 4ZO 35 4ZO H15 H15 H 0 1 N N N 4.469 -2.767 4.153 -7.077 -1.912 0.992 H15 4ZO 36 4ZO H16 H16 H 0 1 N N N 6.443 -1.545 5.012 -8.968 -0.342 0.660 H16 4ZO 37 4ZO H17 H17 H 0 1 N N N 5.514 -0.562 3.830 -8.875 -0.602 -1.099 H17 4ZO 38 4ZO H18 H18 H 0 1 N N N 5.362 -0.232 5.589 -9.339 -1.943 -0.025 H18 4ZO 39 4ZO H19 H19 H 0 1 N N N -3.755 -8.781 7.307 5.718 -1.551 1.416 H19 4ZO 40 # 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 4ZO OAO CAI DOUB N N 1 4ZO CAG NAH SING N N 2 4ZO CAG CAF SING N N 3 4ZO CAI NAH SING N N 4 4ZO CAI NAJ SING N N 5 4ZO CAA CAF DOUB Y N 6 4ZO CAA CAB SING Y N 7 4ZO CAF CAE SING Y N 8 4ZO CAK NAJ SING N N 9 4ZO CAK CAL SING N N 10 4ZO CAB CAC DOUB Y N 11 4ZO OAM CAL SING N N 12 4ZO OAM CAN SING N N 13 4ZO CAL OAQ DOUB N N 14 4ZO CAP CAN SING N N 15 4ZO CAE CAD DOUB Y N 16 4ZO CAC CAD SING Y N 17 4ZO CAC N2 SING N N 18 4ZO C5 C3 SING N N 19 4ZO N2 C3 SING N N 20 4ZO C3 O4 DOUB N N 21 4ZO C5 H1 SING N N 22 4ZO C5 H2 SING N N 23 4ZO C5 H3 SING N N 24 4ZO CAA H4 SING N N 25 4ZO CAB H5 SING N N 26 4ZO CAD H6 SING N N 27 4ZO CAE H7 SING N N 28 4ZO CAG H8 SING N N 29 4ZO CAG H9 SING N N 30 4ZO NAH H10 SING N N 31 4ZO NAJ H11 SING N N 32 4ZO CAK H12 SING N N 33 4ZO CAK H13 SING N N 34 4ZO CAN H14 SING N N 35 4ZO CAN H15 SING N N 36 4ZO CAP H16 SING N N 37 4ZO CAP H17 SING N N 38 4ZO CAP H18 SING N N 39 4ZO N2 H19 SING N N 40 # 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 4ZO SMILES ACDLabs 12.01 "C(=O)(C)Nc1ccc(cc1)CNC(NCC(=O)OCC)=O" 4ZO InChI InChI 1.03 "InChI=1S/C14H19N3O4/c1-3-21-13(19)9-16-14(20)15-8-11-4-6-12(7-5-11)17-10(2)18/h4-7H,3,8-9H2,1-2H3,(H,17,18)(H2,15,16,20)" 4ZO InChIKey InChI 1.03 ZMKOCMUFOUNWFA-UHFFFAOYSA-N 4ZO SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)CNC(=O)NCc1ccc(NC(C)=O)cc1" 4ZO SMILES CACTVS 3.385 "CCOC(=O)CNC(=O)NCc1ccc(NC(C)=O)cc1" 4ZO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCOC(=O)CNC(=O)NCc1ccc(cc1)NC(=O)C" 4ZO SMILES "OpenEye OEToolkits" 1.9.2 "CCOC(=O)CNC(=O)NCc1ccc(cc1)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 4ZO "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl N-{[4-(acetylamino)benzyl]carbamoyl}glycinate" 4ZO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "ethyl 2-[(4-acetamidophenyl)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 4ZO "Create component" 2015-07-02 RCSB 4ZO "Initial release" 2016-07-20 RCSB #