data_MT6
# 
_chem_comp.id                                    MT6 
_chem_comp.name                                  "methyl 3-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)benzoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H11 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-03-04 
_chem_comp.pdbx_modified_date                    2015-09-18 
_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                        269.252 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MT6 
_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        4Y5D 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
MT6 C8  C1  C 0 1 Y N N 10.721 -8.264  -4.432 -1.643 -0.138 0.006  C8  MT6 1  
MT6 C7  C2  C 0 1 Y N N 10.827 -6.996  -4.501 -0.610 0.798  0.005  C7  MT6 2  
MT6 C5  C3  C 0 1 Y N N 12.120 -4.951  -3.443 1.880  1.166  0.001  C5  MT6 3  
MT6 C6  C4  C 0 1 Y N N 11.595 -6.263  -3.553 0.798  0.348  0.003  C6  MT6 4  
MT6 N1  N1  N 0 1 N N N 13.963 -4.179  -0.247 5.271  -0.574 -0.005 N1  MT6 5  
MT6 C2  C5  C 0 1 N N N 13.492 -5.384  0.402  4.780  -1.845 0.001  C2  MT6 6  
MT6 C4  C6  C 0 1 Y N N 12.745 -4.871  -2.234 3.047  0.289  0.000  C4  MT6 7  
MT6 O3  O1  O 0 1 N N N 10.704 -11.118 -4.800 -3.820 -1.878 -0.001 O3  MT6 8  
MT6 C14 C7  C 0 1 N N N 9.833  -10.365 -5.234 -4.068 -0.689 -0.002 C14 MT6 9  
MT6 O4  O2  O 0 1 N N N 8.651  -10.909 -5.659 -5.348 -0.269 -0.005 O4  MT6 10 
MT6 C15 C8  C 0 1 N N N 8.203  -12.257 -5.146 -6.378 -1.292 -0.009 C15 MT6 11 
MT6 C9  C9  C 0 1 Y N N 9.907  -8.916  -5.332 -2.967 0.295  0.002  C9  MT6 12 
MT6 C10 C10 C 0 1 Y N N 9.177  -8.304  -6.307 -3.251 1.664  0.002  C10 MT6 13 
MT6 C13 C11 C 0 1 Y N N 9.389  -6.972  -6.419 -2.223 2.585  0.006  C13 MT6 14 
MT6 C11 C12 C 0 1 Y N N 10.174 -6.355  -5.472 -0.909 2.163  0.004  C11 MT6 15 
MT6 O2  O3  O 0 1 Y N N 11.824 -6.851  -2.344 1.202  -0.938 0.003  O2  MT6 16 
MT6 C12 C13 C 0 1 Y N N 12.469 -6.117  -1.575 2.542  -1.018 0.007  C12 MT6 17 
MT6 C1  C14 C 0 1 N N N 12.720 -6.474  -0.234 3.454  -2.092 0.007  C1  MT6 18 
MT6 C3  C15 C 0 1 N N N 13.519 -3.829  -1.494 4.445  0.493  -0.006 C3  MT6 19 
MT6 O1  O4  O 0 1 N N N 13.765 -2.651  -2.025 4.902  1.623  -0.012 O1  MT6 20 
MT6 H1  H1  H 0 1 N N N 11.261 -8.819  -3.679 -1.417 -1.194 0.006  H1  MT6 21 
MT6 H2  H2  H 0 1 N N N 12.040 -4.164  -4.178 1.879  2.246  -0.003 H2  MT6 22 
MT6 H3  H3  H 0 1 N N N 14.623 -3.593  0.223  6.231  -0.434 -0.009 H3  MT6 23 
MT6 H4  H4  H 0 1 N N N 13.726 -5.498  1.450  5.470  -2.676 0.000  H4  MT6 24 
MT6 H5  H5  H 0 1 N N N 7.237  -12.520 -5.601 -7.360 -0.819 -0.012 H5  MT6 25 
MT6 H6  H6  H 0 1 N N N 8.952  -13.018 -5.411 -6.271 -1.913 -0.899 H6  MT6 26 
MT6 H7  H7  H 0 1 N N N 8.094  -12.215 -4.052 -6.277 -1.913 0.881  H7  MT6 27 
MT6 H8  H8  H 0 1 N N N 8.485  -8.839  -6.940 -4.277 2.001  -0.002 H8  MT6 28 
MT6 H9  H9  H 0 1 N N N 8.953  -6.408  -7.231 -2.448 3.641  0.005  H9  MT6 29 
MT6 H10 H10 H 0 1 N N N 10.268 -5.280  -5.518 -0.109 2.889  0.007  H10 MT6 30 
MT6 H11 H11 H 0 1 N N N 12.403 -7.388  0.247  3.092  -3.109 0.012  H11 MT6 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 
MT6 C13 C10 DOUB Y N 1  
MT6 C13 C11 SING Y N 2  
MT6 C10 C9  SING Y N 3  
MT6 O4  C14 SING N N 4  
MT6 O4  C15 SING N N 5  
MT6 C11 C7  DOUB Y N 6  
MT6 C9  C14 SING N N 7  
MT6 C9  C8  DOUB Y N 8  
MT6 C14 O3  DOUB N N 9  
MT6 C7  C8  SING Y N 10 
MT6 C7  C6  SING N N 11 
MT6 C6  C5  DOUB Y N 12 
MT6 C6  O2  SING Y N 13 
MT6 C5  C4  SING Y N 14 
MT6 O2  C12 SING Y N 15 
MT6 C4  C12 DOUB Y N 16 
MT6 C4  C3  SING N N 17 
MT6 O1  C3  DOUB N N 18 
MT6 C12 C1  SING N N 19 
MT6 C3  N1  SING N N 20 
MT6 N1  C2  SING N N 21 
MT6 C1  C2  DOUB N N 22 
MT6 C8  H1  SING N N 23 
MT6 C5  H2  SING N N 24 
MT6 N1  H3  SING N N 25 
MT6 C2  H4  SING N N 26 
MT6 C15 H5  SING N N 27 
MT6 C15 H6  SING N N 28 
MT6 C15 H7  SING N N 29 
MT6 C10 H8  SING N N 30 
MT6 C13 H9  SING N N 31 
MT6 C11 H10 SING N N 32 
MT6 C1  H11 SING N N 33 
# 
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 
MT6 SMILES           ACDLabs              12.01 "c3c(c1cc2c(o1)C=CNC2=O)cccc3C(=O)OC"                                                                 
MT6 InChI            InChI                1.03  "InChI=1S/C15H11NO4/c1-19-15(18)10-4-2-3-9(7-10)13-8-11-12(20-13)5-6-16-14(11)17/h2-8H,1H3,(H,16,17)" 
MT6 InChIKey         InChI                1.03  OVTGPKXYLOQTEQ-UHFFFAOYSA-N                                                                           
MT6 SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1cccc(c1)c2oc3C=CNC(=O)c3c2"                                                                 
MT6 SMILES           CACTVS               3.385 "COC(=O)c1cccc(c1)c2oc3C=CNC(=O)c3c2"                                                                 
MT6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COC(=O)c1cccc(c1)c2cc3c(o2)C=CNC3=O"                                                                 
MT6 SMILES           "OpenEye OEToolkits" 1.9.2 "COC(=O)c1cccc(c1)c2cc3c(o2)C=CNC3=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 
MT6 "SYSTEMATIC NAME" ACDLabs              12.01 "methyl 3-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)benzoate"   
MT6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "methyl 3-(4-oxidanylidene-5H-furo[3,2-c]pyridin-2-yl)benzoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MT6 "Create component" 2015-03-04 PDBJ 
MT6 "Initial release"  2015-09-23 RCSB 
# 
