data_4GM
# 
_chem_comp.id                                    4GM 
_chem_comp.name                                  "6-[(2-hydroxybenzyl)amino]pyridine-3-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H13 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-03-17 
_chem_comp.pdbx_modified_date                    2016-03-11 
_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                        243.261 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4GM 
_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        4YQB 
_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 
4GM C8  C1  C 0 1 Y N N -17.501 42.913 -12.597 4.909  1.245  0.820  C8  4GM 1  
4GM C9  C2  C 0 1 Y N N -18.528 42.796 -13.529 5.554  0.067  0.493  C9  4GM 2  
4GM C2  C3  C 0 1 Y N N -21.174 40.695 -8.427  -2.707 0.714  -0.922 C2  4GM 3  
4GM C7  C4  C 0 1 Y N N -17.212 41.864 -11.733 3.581  1.426  0.479  C7  4GM 4  
4GM C10 C5  C 0 1 Y N N -19.272 41.630 -13.615 4.873  -0.933 -0.174 C10 4GM 5  
4GM C3  C6  C 0 1 Y N N -20.070 40.246 -9.143  -1.345 0.678  -0.791 C3  4GM 6  
4GM C12 C7  C 0 1 Y N N -19.711 42.079 -7.127  -2.855 -0.656 1.058  C12 4GM 7  
4GM C1  C8  C 0 1 Y N N -21.008 41.623 -7.399  -3.489 0.035  0.024  C1  4GM 8  
4GM C6  C9  C 0 1 Y N N -17.950 40.688 -11.789 2.897  0.431  -0.192 C6  4GM 9  
4GM C11 C10 C 0 1 Y N N -18.972 40.578 -12.750 3.541  -0.754 -0.516 C11 4GM 10 
4GM C4  C11 C 0 1 Y N N -18.782 40.734 -8.806  -0.779 -0.027 0.270  C4  4GM 11 
4GM C   C12 C 0 1 N N N -22.173 42.054 -6.621  -4.962 0.051  -0.071 C   4GM 12 
4GM C5  C13 C 0 1 N N N -17.692 39.623 -10.764 1.450  0.629  -0.563 C5  4GM 13 
4GM N2  N1  N 0 1 Y N N -18.605 41.668 -7.784  -1.541 -0.661 1.151  N2  4GM 14 
4GM N   N2  N 0 1 N N N -22.081 43.261 -5.934  -5.703 -0.605 0.843  N   4GM 15 
4GM N1  N3  N 0 1 N N N -17.626 40.410 -9.506  0.598  -0.067 0.405  N1  4GM 16 
4GM O   O1  O 0 1 N N N -23.205 41.375 -6.536  -5.506 0.655  -0.975 O   4GM 17 
4GM O1  O2  O 0 1 N N N -19.630 39.400 -12.793 2.869  -1.736 -1.172 O1  4GM 18 
4GM H1  H1  H 0 1 N N N -16.925 43.825 -12.545 5.442  2.024  1.345  H1  4GM 19 
4GM H2  H2  H 0 1 N N N -18.747 43.621 -14.191 6.591  -0.072 0.760  H2  4GM 20 
4GM H3  H3  H 0 1 N N N -22.160 40.325 -8.667  -3.170 1.257  -1.733 H3  4GM 21 
4GM H4  H4  H 0 1 N N N -16.411 41.963 -11.015 3.078  2.346  0.739  H4  4GM 22 
4GM H5  H5  H 0 1 N N N -20.069 41.538 -14.338 5.378  -1.853 -0.428 H5  4GM 23 
4GM H6  H6  H 0 1 N N N -20.192 39.534 -9.946  -0.715 1.190  -1.503 H6  4GM 24 
4GM H7  H7  H 0 1 N N N -19.588 42.808 -6.339  -3.445 -1.182 1.793  H7  4GM 25 
4GM H8  H8  H 0 1 N N N -18.512 38.891 -10.734 1.215  1.694  -0.554 H8  4GM 26 
4GM H9  H9  H 0 1 N N N -16.743 39.103 -10.959 1.271  0.226  -1.560 H9  4GM 27 
4GM H10 H10 H 0 1 N N N -22.847 43.577 -5.374  -5.269 -1.087 1.564  H10 4GM 28 
4GM H11 H11 H 0 1 N N N -21.249 43.812 -6.000  -6.671 -0.594 0.780  H11 4GM 29 
4GM H12 H12 H 0 1 N N N -17.047 39.892 -8.876  0.999  -0.555 1.141  H12 4GM 30 
4GM H13 H13 H 0 1 N N N -19.281 38.818 -12.128 2.428  -2.369 -0.589 H13 4GM 31 
# 
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 
4GM C10 C9  DOUB Y N 1  
4GM C10 C11 SING Y N 2  
4GM C9  C8  SING Y N 3  
4GM O1  C11 SING N N 4  
4GM C11 C6  DOUB Y N 5  
4GM C8  C7  DOUB Y N 6  
4GM C6  C7  SING Y N 7  
4GM C6  C5  SING N N 8  
4GM C5  N1  SING N N 9  
4GM N1  C4  SING N N 10 
4GM C3  C4  DOUB Y N 11 
4GM C3  C2  SING Y N 12 
4GM C4  N2  SING Y N 13 
4GM C2  C1  DOUB Y N 14 
4GM N2  C12 DOUB Y N 15 
4GM C1  C12 SING Y N 16 
4GM C1  C   SING N N 17 
4GM C   O   DOUB N N 18 
4GM C   N   SING N N 19 
4GM C8  H1  SING N N 20 
4GM C9  H2  SING N N 21 
4GM C2  H3  SING N N 22 
4GM C7  H4  SING N N 23 
4GM C10 H5  SING N N 24 
4GM C3  H6  SING N N 25 
4GM C12 H7  SING N N 26 
4GM C5  H8  SING N N 27 
4GM C5  H9  SING N N 28 
4GM N   H10 SING N N 29 
4GM N   H11 SING N N 30 
4GM N1  H12 SING N N 31 
4GM O1  H13 SING N N 32 
# 
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 
4GM SMILES           ACDLabs              12.01 "c2cc(CNc1ccc(cn1)C(=O)N)c(cc2)O"                                                                           
4GM InChI            InChI                1.03  "InChI=1S/C13H13N3O2/c14-13(18)10-5-6-12(16-8-10)15-7-9-3-1-2-4-11(9)17/h1-6,8,17H,7H2,(H2,14,18)(H,15,16)" 
4GM InChIKey         InChI                1.03  NNNVBOGULIXEBW-UHFFFAOYSA-N                                                                                 
4GM SMILES_CANONICAL CACTVS               3.385 "NC(=O)c1ccc(NCc2ccccc2O)nc1"                                                                               
4GM SMILES           CACTVS               3.385 "NC(=O)c1ccc(NCc2ccccc2O)nc1"                                                                               
4GM SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)CNc2ccc(cn2)C(=O)N)O"                                                                           
4GM SMILES           "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)CNc2ccc(cn2)C(=O)N)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 
4GM "SYSTEMATIC NAME" ACDLabs              12.01 "6-[(2-hydroxybenzyl)amino]pyridine-3-carboxamide"       
4GM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-[(2-hydroxyphenyl)methylamino]pyridine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
4GM "Create component" 2015-03-17 RCSB 
4GM "Initial release"  2016-03-16 RCSB 
# 
