data_502 # _chem_comp.id 502 _chem_comp.name "ethyl N-{[(2-aminopyridin-4-yl)methyl]carbamoyl}glycinate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 N4 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 252.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 502 _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 5CCQ _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 502 C1 C1 C 0 1 N N N -2.158 -4.874 2.643 1.957 -1.345 -0.274 C1 502 1 502 C2 C2 C 0 1 Y N N -2.402 -6.021 3.542 3.202 -0.576 0.087 C2 502 2 502 C6 C3 C 0 1 Y N N -1.813 -7.416 5.449 4.875 0.070 1.668 C6 502 3 502 C7 C4 C 0 1 Y N N -1.569 -6.315 4.634 3.734 -0.647 1.369 C7 502 4 502 C3 C5 C 0 1 Y N N -3.451 -6.876 3.296 3.845 0.210 -0.851 C3 502 5 502 C4 C6 C 0 1 Y N N -3.677 -7.957 4.145 4.991 0.905 -0.481 C4 502 6 502 C9 C7 C 0 1 N N N -0.539 -3.135 3.108 -0.455 -1.001 -0.259 C9 502 7 502 N5 N1 N 0 1 Y N N -2.820 -8.231 5.216 5.464 0.817 0.753 N5 502 8 502 N8 N2 N 0 1 N N N -1.669 -3.760 3.369 0.778 -0.517 -0.010 N8 502 9 502 N10 N3 N 0 1 N N N -0.331 -2.098 3.885 -1.539 -0.239 -0.017 N10 502 10 502 O11 O1 O 0 1 N N N 0.259 -3.458 2.239 -0.588 -2.125 -0.704 O11 502 11 502 C12 C8 C 0 1 N N N 0.866 -1.323 3.831 -2.880 -0.765 -0.288 C12 502 12 502 C13 C9 C 0 1 N N N 1.892 -2.012 4.707 -3.909 0.277 0.066 C13 502 13 502 O14 O2 O 0 1 N N N 3.164 -1.496 4.534 -5.215 0.014 -0.101 O14 502 14 502 O15 O3 O 0 1 N N N 1.655 -2.827 5.572 -3.560 1.349 0.500 O15 502 15 502 C16 C10 C 0 1 N N N 4.280 -1.957 5.340 -6.150 1.064 0.261 C16 502 16 502 C17 C11 C 0 1 N N N 5.468 -1.138 4.920 -7.580 0.585 0.003 C17 502 17 502 N18 N4 N 0 1 N N N -4.776 -8.887 3.896 5.647 1.700 -1.414 N18 502 18 502 H1 H1 H 0 1 N N N -3.101 -4.597 2.149 1.987 -1.609 -1.331 H1 502 19 502 H2 H2 H 0 1 N N N -1.417 -5.163 1.883 1.905 -2.254 0.326 H2 502 20 502 H3 H3 H 0 1 N N N -1.163 -7.606 6.290 5.291 0.018 2.663 H3 502 21 502 H4 H4 H 0 1 N N N -0.725 -5.675 4.845 3.258 -1.255 2.124 H4 502 22 502 H5 H5 H 0 1 N N N -4.098 -6.710 2.447 3.461 0.284 -1.858 H5 502 23 502 H6 H6 H 0 1 N N N -2.220 -3.425 4.133 0.885 0.380 0.344 H6 502 24 502 H7 H7 H 0 1 N N N -1.040 -1.841 4.541 -1.433 0.658 0.337 H7 502 25 502 H8 H8 H 0 1 N N N 1.232 -1.268 2.795 -2.965 -1.015 -1.346 H8 502 26 502 H9 H9 H 0 1 N N N 0.673 -0.307 4.206 -3.047 -1.659 0.311 H9 502 27 502 H10 H10 H 0 1 N N N 4.068 -1.802 6.408 -6.033 1.307 1.317 H10 502 28 502 H11 H11 H 0 1 N N N 4.468 -3.025 5.155 -5.951 1.952 -0.340 H11 502 29 502 H12 H12 H 0 1 N N N 6.350 -1.445 5.501 -7.697 0.342 -1.053 H12 502 30 502 H13 H13 H 0 1 N N N 5.662 -1.296 3.849 -7.780 -0.303 0.604 H13 502 31 502 H14 H14 H 0 1 N N N 5.262 -0.073 5.102 -8.282 1.373 0.275 H14 502 32 502 H15 H15 H 0 1 N N N -4.748 -9.625 4.570 5.305 1.768 -2.319 H15 502 33 502 H16 H16 H 0 1 N N N -5.647 -8.401 3.969 6.447 2.187 -1.160 H16 502 34 # 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 502 O11 C9 DOUB N N 1 502 C1 N8 SING N N 2 502 C1 C2 SING N N 3 502 C9 N8 SING N N 4 502 C9 N10 SING N N 5 502 C3 C2 DOUB Y N 6 502 C3 C4 SING Y N 7 502 C2 C7 SING Y N 8 502 C12 N10 SING N N 9 502 C12 C13 SING N N 10 502 N18 C4 SING N N 11 502 C4 N5 DOUB Y N 12 502 O14 C13 SING N N 13 502 O14 C16 SING N N 14 502 C7 C6 DOUB Y N 15 502 C13 O15 DOUB N N 16 502 C17 C16 SING N N 17 502 N5 C6 SING Y N 18 502 C1 H1 SING N N 19 502 C1 H2 SING N N 20 502 C6 H3 SING N N 21 502 C7 H4 SING N N 22 502 C3 H5 SING N N 23 502 N8 H6 SING N N 24 502 N10 H7 SING N N 25 502 C12 H8 SING N N 26 502 C12 H9 SING N N 27 502 C16 H10 SING N N 28 502 C16 H11 SING N N 29 502 C17 H12 SING N N 30 502 C17 H13 SING N N 31 502 C17 H14 SING N N 32 502 N18 H15 SING N N 33 502 N18 H16 SING N N 34 # 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 502 SMILES ACDLabs 12.01 "C(NC(NCC(=O)OCC)=O)c1ccnc(c1)N" 502 InChI InChI 1.03 "InChI=1S/C11H16N4O3/c1-2-18-10(16)7-15-11(17)14-6-8-3-4-13-9(12)5-8/h3-5H,2,6-7H2,1H3,(H2,12,13)(H2,14,15,17)" 502 InChIKey InChI 1.03 HBRFEPDAWBTTTH-UHFFFAOYSA-N 502 SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)CNC(=O)NCc1ccnc(N)c1" 502 SMILES CACTVS 3.385 "CCOC(=O)CNC(=O)NCc1ccnc(N)c1" 502 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCOC(=O)CNC(=O)NCc1ccnc(c1)N" 502 SMILES "OpenEye OEToolkits" 1.9.2 "CCOC(=O)CNC(=O)NCc1ccnc(c1)N" # 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 502 "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl N-{[(2-aminopyridin-4-yl)methyl]carbamoyl}glycinate" 502 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "ethyl 2-[(2-azanylpyridin-4-yl)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 502 "Create component" 2015-07-02 RCSB 502 "Initial release" 2016-07-20 RCSB #