data_VGM
# 
_chem_comp.id                                    VGM 
_chem_comp.name                                  "4-[2-AMINO-5-(4-HYDROXY-3-METHOXYPHENYL)PYRIDIN-3-YL]BENZAMIDE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H17 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-09-15 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        335.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VGM 
_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        2WTC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
VGM C01  C01  C 0 1 N N N -5.022  50.023 13.961 6.326  1.526  -0.106 C01  VGM 1  
VGM O02  O02  O 0 1 N N N -5.787  50.865 13.091 6.253  0.103  0.001  O02  VGM 2  
VGM C03  C03  C 0 1 Y N N -6.083  50.443 11.744 5.011  -0.450 0.042  C03  VGM 3  
VGM C04  C04  C 0 1 Y N N -7.493  50.272 11.281 3.891  0.360  -0.020 C04  VGM 4  
VGM C05  C05  C 0 1 Y N N -7.765  49.857 9.941  2.620  -0.210 0.023  C05  VGM 5  
VGM C06  C06  C 0 1 Y N N -9.117  49.652 9.519  1.416  0.655  -0.044 C06  VGM 6  
VGM C07  C07  C 0 1 Y N N -10.171 49.888 10.431 1.546  2.038  -0.149 C07  VGM 7  
VGM N08  N08  N 0 1 Y N N -11.585 49.615 10.052 0.485  2.817  -0.209 N08  VGM 8  
VGM C09  C09  C 0 1 Y N N -11.907 49.114 8.736  -0.745 2.328  -0.172 C09  VGM 9  
VGM N10  N10  N 0 1 N N N -13.280 48.878 8.401  -1.829 3.189  -0.239 N10  VGM 10 
VGM C11  C11  C 0 1 Y N N -10.849 48.876 7.788  -0.962 0.945  -0.068 C11  VGM 11 
VGM C12  C12  C 0 1 Y N N -11.156 48.356 6.492  -2.339 0.401  -0.027 C12  VGM 12 
VGM C13  C13  C 0 1 Y N N -10.281 47.310 5.924  -3.275 0.935  0.860  C13  VGM 13 
VGM C14  C14  C 0 1 Y N N -10.544 46.750 4.578  -4.554 0.431  0.899  C14  VGM 14 
VGM C15  C15  C 0 1 Y N N -11.681 47.228 3.791  -4.917 -0.617 0.048  C15  VGM 15 
VGM C16  C16  C 0 1 N N N -11.924 46.628 2.365  -6.290 -1.159 0.088  C16  VGM 16 
VGM N17  N17  N 0 1 N N N -10.838 45.961 1.702  -6.640 -2.170 -0.732 N17  VGM 17 
VGM O18  O18  O 0 1 N N N -12.915 46.847 1.740  -7.105 -0.694 0.861  O18  VGM 18 
VGM C19  C19  C 0 1 Y N N -12.564 48.277 4.362  -3.980 -1.151 -0.840 C19  VGM 19 
VGM C20  C20  C 0 1 Y N N -12.303 48.840 5.706  -2.703 -0.642 -0.881 C20  VGM 20 
VGM C21  C21  C 0 1 Y N N -9.446  49.131 8.174  0.138  0.091  -0.008 C21  VGM 21 
VGM C22  C22  C 0 1 Y N N -6.658  49.568 9.042  2.481  -1.592 0.127  C22  VGM 22 
VGM C23  C23  C 0 1 Y N N -5.253  49.736 9.506  3.601  -2.396 0.189  C23  VGM 23 
VGM C24  C24  C 0 1 Y N N -4.984  50.170 10.836 4.866  -1.831 0.141  C24  VGM 24 
VGM O25  O25  O 0 1 N N N -3.657  50.352 11.274 5.968  -2.627 0.196  O25  VGM 25 
VGM H011 H011 H 0 0 N N N -4.826  49.062 13.463 7.371  1.835  -0.129 H011 VGM 26 
VGM H012 H012 H 0 0 N N N -4.067  50.514 14.200 5.832  1.847  -1.023 H012 VGM 27 
VGM H013 H013 H 0 0 N N N -5.586  49.846 14.889 5.831  1.981  0.752  H013 VGM 28 
VGM H04  H04  H 0 1 N N N -8.310  50.463 11.961 4.001  1.431  -0.100 H04  VGM 29 
VGM H22  H22  H 0 1 N N N -6.856  49.231 8.035  1.496  -2.035 0.160  H22  VGM 30 
VGM H07  H07  H 0 1 N N N -9.948  50.271 11.416 2.532  2.479  -0.181 H07  VGM 31 
VGM H21  H21  H 0 1 N N N -8.653  48.935 7.468  0.007  -0.978 0.069  H21  VGM 32 
VGM H101 H101 H 0 0 N N N -13.823 48.823 9.239  -1.684 4.146  -0.312 H101 VGM 33 
VGM H102 H102 H 0 0 N N N -13.618 49.629 7.833  -2.732 2.836  -0.213 H102 VGM 34 
VGM H13  H13  H 0 1 N N N -9.440  46.949 6.497  -2.994 1.745  1.518  H13  VGM 35 
VGM H20  H20  H 0 1 N N N -12.952 49.604 6.109  -1.979 -1.052 -1.570 H20  VGM 36 
VGM H14  H14  H 0 1 N N N -9.894  45.986 4.176  -5.278 0.844  1.586  H14  VGM 37 
VGM H19  H19  H 0 1 N N N -13.407 48.634 3.789  -4.260 -1.961 -1.498 H19  VGM 38 
VGM H171 H171 H 0 0 N N N -11.193 45.656 0.819  -5.990 -2.541 -1.349 H171 VGM 39 
VGM H172 H172 H 0 0 N N N -9.911  45.829 2.054  -7.542 -2.526 -0.706 H172 VGM 40 
VGM H23  H23  H 0 1 N N N -4.435  49.528 8.832  3.492  -3.467 0.271  H23  VGM 41 
VGM H25  H25  H 0 1 N N N -3.078  50.393 10.522 6.288  -2.794 1.093  H25  VGM 42 
# 
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 
VGM C01 O02  SING N N 1  
VGM O02 C03  SING N N 2  
VGM C03 C04  SING Y N 3  
VGM C03 C24  DOUB Y N 4  
VGM C04 C05  DOUB Y N 5  
VGM C05 C06  SING Y N 6  
VGM C05 C22  SING Y N 7  
VGM C06 C07  SING Y N 8  
VGM C06 C21  DOUB Y N 9  
VGM C07 N08  DOUB Y N 10 
VGM N08 C09  SING Y N 11 
VGM C09 N10  SING N N 12 
VGM C09 C11  DOUB Y N 13 
VGM C11 C12  SING Y N 14 
VGM C11 C21  SING Y N 15 
VGM C12 C13  SING Y N 16 
VGM C12 C20  DOUB Y N 17 
VGM C13 C14  DOUB Y N 18 
VGM C14 C15  SING Y N 19 
VGM C15 C16  SING N N 20 
VGM C15 C19  DOUB Y N 21 
VGM C16 N17  SING N N 22 
VGM C16 O18  DOUB N N 23 
VGM C19 C20  SING Y N 24 
VGM C22 C23  DOUB Y N 25 
VGM C23 C24  SING Y N 26 
VGM C24 O25  SING N N 27 
VGM C01 H011 SING N N 28 
VGM C01 H012 SING N N 29 
VGM C01 H013 SING N N 30 
VGM C04 H04  SING N N 31 
VGM C22 H22  SING N N 32 
VGM C07 H07  SING N N 33 
VGM C21 H21  SING N N 34 
VGM N10 H101 SING N N 35 
VGM N10 H102 SING N N 36 
VGM C13 H13  SING N N 37 
VGM C20 H20  SING N N 38 
VGM C14 H14  SING N N 39 
VGM C19 H19  SING N N 40 
VGM N17 H171 SING N N 41 
VGM N17 H172 SING N N 42 
VGM C23 H23  SING N N 43 
VGM O25 H25  SING N N 44 
# 
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 
VGM SMILES           ACDLabs              10.04 "O=C(N)c1ccc(cc1)c2cc(cnc2N)c3ccc(O)c(OC)c3"                                                                                         
VGM SMILES_CANONICAL CACTVS               3.352 "COc1cc(ccc1O)c2cnc(N)c(c2)c3ccc(cc3)C(N)=O"                                                                                         
VGM SMILES           CACTVS               3.352 "COc1cc(ccc1O)c2cnc(N)c(c2)c3ccc(cc3)C(N)=O"                                                                                         
VGM SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "COc1cc(ccc1O)c2cc(c(nc2)N)c3ccc(cc3)C(=O)N"                                                                                         
VGM SMILES           "OpenEye OEToolkits" 1.6.1 "COc1cc(ccc1O)c2cc(c(nc2)N)c3ccc(cc3)C(=O)N"                                                                                         
VGM InChI            InChI                1.03  "InChI=1S/C19H17N3O3/c1-25-17-9-13(6-7-16(17)23)14-8-15(18(20)22-10-14)11-2-4-12(5-3-11)19(21)24/h2-10,23H,1H3,(H2,20,22)(H2,21,24)" 
VGM InChIKey         InChI                1.03  MGGHBVJICDPMQM-UHFFFAOYSA-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 
VGM "SYSTEMATIC NAME" ACDLabs              10.04 "4-[2-amino-5-(4-hydroxy-3-methoxyphenyl)pyridin-3-yl]benzamide"  
VGM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-[2-amino-5-(4-hydroxy-3-methoxy-phenyl)pyridin-3-yl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VGM "Create component"     2009-09-15 EBI  
VGM "Modify aromatic_flag" 2011-06-04 RCSB 
VGM "Modify descriptor"    2011-06-04 RCSB 
# 
