data_MD6
# 
_chem_comp.id                                    MD6 
_chem_comp.name                                  "N-[(3-hydroxypyridin-2-yl)carbonyl]glycine" 
_chem_comp.type                                  "peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H8 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               GLY 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-08-11 
_chem_comp.pdbx_modified_date                    2012-03-02 
_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                        196.160 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     MD6 
_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        3T3Y 
_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 
MD6 C   C1  C 0 1 N N N -4.555 2.015 -1.034 3.588  0.287  0.004  C   MD6 1  
MD6 N   N1  N 0 1 N N N -3.351 2.333 1.015  1.177  0.010  -0.002 N   MD6 2  
MD6 O   O1  O 0 1 N N N -4.961 1.246 -1.895 3.353  1.472  0.012  O   MD6 3  
MD6 CA  C2  C 0 1 N N N -4.254 1.501 0.352  2.455  -0.707 -0.005 CA  MD6 4  
MD6 N2  N2  N 0 1 Y N N -1.596 2.428 4.261  -1.282 1.373  0.003  N2  MD6 5  
MD6 OXT O2  O 0 1 N Y N -4.346 3.290 -1.302 4.859  -0.145 -0.002 OXT MD6 6  
MD6 C3  C3  C 0 1 N N N -2.992 2.036 2.355  0.019  -0.678 -0.009 C3  MD6 7  
MD6 O3  O3  O 0 1 N N N -3.466 1.041 2.888  0.034  -1.894 -0.018 O3  MD6 8  
MD6 C4  C4  C 0 1 Y N N -2.039 2.883 3.084  -1.271 0.045  -0.006 C4  MD6 9  
MD6 O4  O4  O 0 1 N N N -2.136 4.509 1.348  -2.462 -2.031 -0.023 O4  MD6 10 
MD6 C5  C5  C 0 1 Y N N -0.713 3.139 4.965  -2.406 2.054  0.006  C5  MD6 11 
MD6 C6  C6  C 0 1 Y N N -0.272 4.359 4.489  -3.634 1.408  0.000  C6  MD6 12 
MD6 C7  C7  C 0 1 Y N N -0.740 4.856 3.264  -3.675 0.026  -0.010 C7  MD6 13 
MD6 C8  C8  C 0 1 Y N N -1.643 4.090 2.544  -2.471 -0.674 -0.013 C8  MD6 14 
MD6 H2  HN1 H 0 1 N Y N -2.962 3.129 0.551  1.165  0.980  0.005  H2  MD6 15 
MD6 HA2 H2  H 0 1 N N N -5.190 1.461 0.928  2.522  -1.326 -0.899 HA2 MD6 16 
MD6 HA3 H2A H 0 1 N N N -3.818 0.495 0.271  2.519  -1.339 0.881  HA3 MD6 17 
MD6 HXT HO2 H 0 1 N Y N -4.557 3.461 -2.212 5.552  0.530  0.004  HXT MD6 18 
MD6 HO4 HO4 H 0 1 N N N -1.760 5.353 1.128  -2.461 -2.430 0.858  HO4 MD6 19 
MD6 H5  H5  H 0 1 N N N -0.343 2.761 5.907  -2.373 3.133  0.014  H5  MD6 20 
MD6 H6  H6  H 0 1 N N N 0.438  4.934 5.065  -4.550 1.981  0.004  H6  MD6 21 
MD6 H7  H7  H 0 1 N N N -0.405 5.812 2.891  -4.619 -0.499 -0.015 H7  MD6 22 
# 
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 
MD6 O   C   DOUB N N 1  
MD6 OXT C   SING N N 2  
MD6 C   CA  SING N N 3  
MD6 CA  N   SING N N 4  
MD6 N   C3  SING N N 5  
MD6 N   H2  SING N N 6  
MD6 CA  HA2 SING N N 7  
MD6 CA  HA3 SING N N 8  
MD6 C4  N2  DOUB Y N 9  
MD6 N2  C5  SING Y N 10 
MD6 OXT HXT SING N N 11 
MD6 C3  O3  DOUB N N 12 
MD6 C3  C4  SING N N 13 
MD6 C8  C4  SING Y N 14 
MD6 O4  C8  SING N N 15 
MD6 O4  HO4 SING N N 16 
MD6 C6  C5  DOUB Y N 17 
MD6 C5  H5  SING N N 18 
MD6 C7  C6  SING Y N 19 
MD6 C6  H6  SING N N 20 
MD6 C8  C7  DOUB Y N 21 
MD6 C7  H7  SING N N 22 
# 
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 
MD6 SMILES           ACDLabs              12.01 "O=C(c1ncccc1O)NCC(=O)O"                                                                
MD6 InChI            InChI                1.03  "InChI=1S/C8H8N2O4/c11-5-2-1-3-9-7(5)8(14)10-4-6(12)13/h1-3,11H,4H2,(H,10,14)(H,12,13)" 
MD6 InChIKey         InChI                1.03  IZQMRNMMPSNPJM-UHFFFAOYSA-N                                                             
MD6 SMILES_CANONICAL CACTVS               3.370 "OC(=O)CNC(=O)c1ncccc1O"                                                                
MD6 SMILES           CACTVS               3.370 "OC(=O)CNC(=O)c1ncccc1O"                                                                
MD6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(c(nc1)C(=O)NCC(=O)O)O"                                                            
MD6 SMILES           "OpenEye OEToolkits" 1.7.2 "c1cc(c(nc1)C(=O)NCC(=O)O)O"                                                            
# 
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 
MD6 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(3-hydroxypyridin-2-yl)carbonyl]glycine"             
MD6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-[(3-oxidanylpyridin-2-yl)carbonylamino]ethanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MD6 "Create component" 2011-08-11 RCSB 
# 
