data_6W0
# 
_chem_comp.id                                    6W0 
_chem_comp.name                                  "~{N}-[3-(methoxymethyl)phenyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-07-08 
_chem_comp.pdbx_modified_date                    2017-02-17 
_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                        300.375 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6W0 
_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        5LGN 
_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 
6W0 CAB C1  C 0 1 N N N -5.816  56.578 80.467 -2.924 -2.579 -0.178 CAB 6W0 1  
6W0 CAD C2  C 0 1 Y N N -9.787  52.001 76.816 3.590  -2.225 0.261  CAD 6W0 2  
6W0 CAE C3  C 0 1 Y N N -5.751  56.060 84.824 -6.021 0.818  -0.100 CAE 6W0 3  
6W0 CAH C4  C 0 1 Y N N -5.568  56.455 83.563 -5.383 -0.345 -0.150 CAH 6W0 4  
6W0 CAI C5  C 0 1 Y N N -8.726  50.870 79.089 2.970  0.432  -0.213 CAI 6W0 5  
6W0 CAO C6  C 0 1 N N N -7.829  54.264 79.979 -0.370 -0.859 0.089  CAO 6W0 6  
6W0 CAP C7  C 0 1 Y N N -9.378  50.052 78.154 4.270  -0.010 -0.353 CAP 6W0 7  
6W0 CAA C8  C 0 1 N N N -9.382  46.980 80.068 6.976  2.480  0.119  CAA 6W0 8  
6W0 OAM O1  O 0 1 N N N -9.441  48.378 79.800 5.932  1.545  0.400  OAM 6W0 9  
6W0 CAK C9  C 0 1 N N N -9.492  48.660 78.381 5.353  0.954  -0.765 CAK 6W0 10 
6W0 CAF C10 C 0 1 Y N N -9.905  50.635 77.000 4.580  -1.337 -0.117 CAF 6W0 11 
6W0 CAG C11 C 0 1 Y N N -9.137  52.808 77.753 2.287  -1.789 0.404  CAG 6W0 12 
6W0 CAQ C12 C 0 1 Y N N -8.576  52.247 78.896 1.972  -0.457 0.167  CAQ 6W0 13 
6W0 NAL N1  N 0 1 N N N -7.954  52.909 79.891 0.655  -0.012 0.310  NAL 6W0 14 
6W0 OAC O2  O 0 1 N N N -8.217  55.112 79.171 -0.154 -2.045 -0.079 OAC 6W0 15 
6W0 CAR C13 C 0 1 Y N N -7.323  54.661 81.145 -1.743 -0.352 0.050  CAR 6W0 16 
6W0 CAJ C14 C 0 1 Y N N -7.673  54.120 82.305 -2.115 0.970  0.126  CAJ 6W0 17 
6W0 CAS C15 C 0 1 Y N N -7.021  54.769 83.250 -3.519 1.020  0.052  CAS 6W0 18 
6W0 SAN S1  S 0 1 Y N N -6.812  54.814 84.821 -4.877 2.141  0.060  SAN 6W0 19 
6W0 CAT C16 C 0 1 Y N N -6.273  55.730 82.680 -3.988 -0.275 -0.068 CAT 6W0 20 
6W0 NAU N2  N 0 1 Y N N -6.483  55.656 81.373 -2.884 -1.119 -0.069 NAU 6W0 21 
6W0 H1  H1  H 0 1 N N N -5.188  57.272 81.046 -2.870 -3.020 0.817  H1  6W0 22 
6W0 H2  H2  H 0 1 N N N -5.186  56.011 79.766 -3.854 -2.882 -0.660 H2  6W0 23 
6W0 H3  H3  H 0 1 N N N -6.570  57.148 79.904 -2.078 -2.922 -0.774 H3  6W0 24 
6W0 H4  H4  H 0 1 N N N -10.206 52.453 75.929 3.834  -3.261 0.440  H4  6W0 25 
6W0 H5  H5  H 0 1 N N N -5.280  56.489 85.696 -7.093 0.935  -0.155 H5  6W0 26 
6W0 H7  H7  H 0 1 N N N -4.921  57.272 83.282 -5.906 -1.284 -0.247 H7  6W0 27 
6W0 H9  H9  H 0 1 N N N -8.327  50.422 79.987 2.728  1.469  -0.398 H9  6W0 28 
6W0 H10 H10 H 0 1 N N N -9.345  46.816 81.155 7.779  1.978  -0.420 H10 6W0 29 
6W0 H11 H11 H 0 1 N N N -10.275 46.489 79.653 6.581  3.293  -0.491 H11 6W0 30 
6W0 H12 H12 H 0 1 N N N -8.481  46.555 79.602 7.363  2.884  1.055  H12 6W0 31 
6W0 H13 H13 H 0 1 N N N -10.449 48.303 77.974 6.122  0.420  -1.322 H13 6W0 32 
6W0 H14 H14 H 0 1 N N N -8.663  48.141 77.878 4.925  1.735  -1.394 H14 6W0 33 
6W0 H15 H15 H 0 1 N N N -10.400 50.026 76.258 5.598  -1.681 -0.227 H15 6W0 34 
6W0 H16 H16 H 0 1 N N N -9.070  53.873 77.589 1.514  -2.483 0.698  H16 6W0 35 
6W0 H17 H17 H 0 1 N N N -7.551  52.362 80.625 0.478  0.906  0.569  H17 6W0 36 
6W0 H19 H19 H 0 1 N N N -8.363  53.301 82.448 -1.451 1.815  0.225  H19 6W0 37 
# 
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 
6W0 CAB NAU SING N N 1  
6W0 CAD CAF DOUB Y N 2  
6W0 CAD CAG SING Y N 3  
6W0 CAE CAH DOUB Y N 4  
6W0 CAE SAN SING Y N 5  
6W0 CAH CAT SING Y N 6  
6W0 CAI CAP DOUB Y N 7  
6W0 CAI CAQ SING Y N 8  
6W0 CAO NAL SING N N 9  
6W0 CAO OAC DOUB N N 10 
6W0 CAO CAR SING N N 11 
6W0 CAP CAK SING N N 12 
6W0 CAP CAF SING Y N 13 
6W0 CAA OAM SING N N 14 
6W0 OAM CAK SING N N 15 
6W0 CAG CAQ DOUB Y N 16 
6W0 CAQ NAL SING N N 17 
6W0 CAR CAJ DOUB Y N 18 
6W0 CAR NAU SING Y N 19 
6W0 CAJ CAS SING Y N 20 
6W0 CAS SAN SING Y N 21 
6W0 CAS CAT DOUB Y N 22 
6W0 CAT NAU SING Y N 23 
6W0 CAB H1  SING N N 24 
6W0 CAB H2  SING N N 25 
6W0 CAB H3  SING N N 26 
6W0 CAD H4  SING N N 27 
6W0 CAE H5  SING N N 28 
6W0 CAH H7  SING N N 29 
6W0 CAI H9  SING N N 30 
6W0 CAA H10 SING N N 31 
6W0 CAA H11 SING N N 32 
6W0 CAA H12 SING N N 33 
6W0 CAK H13 SING N N 34 
6W0 CAK H14 SING N N 35 
6W0 CAF H15 SING N N 36 
6W0 CAG H16 SING N N 37 
6W0 NAL H17 SING N N 38 
6W0 CAJ H19 SING N N 39 
# 
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 
6W0 InChI            InChI                1.03  "InChI=1S/C16H16N2O2S/c1-18-13-6-7-21-15(13)9-14(18)16(19)17-12-5-3-4-11(8-12)10-20-2/h3-9H,10H2,1-2H3,(H,17,19)" 
6W0 InChIKey         InChI                1.03  ZQZRVLFBPXQREF-UHFFFAOYSA-N                                                                                       
6W0 SMILES_CANONICAL CACTVS               3.385 "COCc1cccc(NC(=O)c2cc3sccc3n2C)c1"                                                                                
6W0 SMILES           CACTVS               3.385 "COCc1cccc(NC(=O)c2cc3sccc3n2C)c1"                                                                                
6W0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cn1c2ccsc2cc1C(=O)Nc3cccc(c3)COC"                                                                                
6W0 SMILES           "OpenEye OEToolkits" 2.0.5 "Cn1c2ccsc2cc1C(=O)Nc3cccc(c3)COC"                                                                                
# 
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 
6W0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[3-(methoxymethyl)phenyl]-4-methyl-thieno[3,2-b]pyrrole-5-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 
6W0 "Create component" 2016-07-08 EBI  
6W0 "Initial release"  2017-02-22 RCSB 
# 
