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 
# 
