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 #