data_2DW
# 
_chem_comp.id                                    2DW 
_chem_comp.name                                  "{5-methoxy-2-[(naphthalen-2-ylsulfonyl)carbamoyl]-1H-indol-1-yl}acetic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H18 N2 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-09-25 
_chem_comp.pdbx_modified_date                    2014-08-22 
_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                        438.453 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2DW 
_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        4MUL 
_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 
2DW O   O   O 0 1 N N N 1.004  -14.111 38.416 -1.115 -2.541 -0.023 O   2DW 1  
2DW C   C   C 0 1 N N N 2.096  -13.689 38.750 -1.095 -2.523 1.185  C   2DW 2  
2DW OXT OXT O 0 1 N N N 3.200  -14.336 38.710 -0.581 -3.562 1.862  OXT 2DW 3  
2DW CA  CA  C 0 1 N N N 2.051  -12.346 39.393 -1.641 -1.333 1.931  CA  2DW 4  
2DW N   N   N 0 1 Y N N 1.032  -11.364 38.826 -2.134 -0.341 0.972  N   2DW 5  
2DW CBC CBC C 0 1 Y N N 0.363  -10.523 39.622 -3.391 -0.325 0.410  CBC 2DW 6  
2DW CAN CAN C 0 1 Y N N 0.344  -10.431 40.978 -4.501 -1.153 0.542  CAN 2DW 7  
2DW CAI CAI C 0 1 Y N N -0.440 -9.494  41.636 -5.651 -0.882 -0.165 CAI 2DW 8  
2DW CAW CAW C 0 1 Y N N -1.254 -8.646  40.872 -5.716 0.219  -1.017 CAW 2DW 9  
2DW OAT OAT O 0 1 N N N -1.995 -7.745  41.577 -6.860 0.472  -1.708 OAT 2DW 10 
2DW CAA CAA C 0 1 N N N -2.789 -6.694  40.956 -7.951 -0.430 -1.511 CAA 2DW 11 
2DW CAO CAO C 0 1 Y N N -1.230 -8.781  39.464 -4.628 1.053  -1.163 CAO 2DW 12 
2DW CBB CBB C 0 1 Y N N -0.441 -9.723  38.854 -3.452 0.789  -0.450 CBB 2DW 13 
2DW CAQ CAQ C 0 1 Y N N -0.220 -10.033 37.558 -2.193 1.435  -0.380 CAQ 2DW 14 
2DW CAY CAY C 0 1 Y N N 0.696  -11.058 37.542 -1.417 0.736  0.489  CAY 2DW 15 
2DW CAV CAV C 0 1 N N N 1.211  -11.667 36.436 -0.031 1.069  0.851  CAV 2DW 16 
2DW OAC OAC O 0 1 N N N 2.419  -11.887 36.341 0.608  0.318  1.564  OAC 2DW 17 
2DW NAS NAS N 0 1 N N N 0.418  -11.802 35.352 0.531  2.205  0.393  NAS 2DW 18 
2DW SBE SBE S 0 1 N N N 0.985  -12.536 33.950 2.130  2.516  0.691  SBE 2DW 19 
2DW OAD OAD O 0 1 N N N -0.244 -13.009 33.220 2.422  3.754  0.058  OAD 2DW 20 
2DW OAE OAE O 0 1 N N N 1.838  -13.834 34.083 2.332  2.286  2.079  OAE 2DW 21 
2DW CAX CAX C 0 1 Y N N 1.911  -11.638 33.109 3.067  1.289  -0.158 CAX 2DW 22 
2DW CAP CAP C 0 1 Y N N 1.407  -11.049 31.962 3.375  0.124  0.475  CAP 2DW 23 
2DW CBA CBA C 0 1 Y N N 2.268  -10.260 31.213 4.118  -0.859 -0.201 CBA 2DW 24 
2DW CAL CAL C 0 1 Y N N 1.798  -9.666  30.054 4.455  -2.074 0.419  CAL 2DW 25 
2DW CAH CAH C 0 1 Y N N 2.636  -8.864  29.290 5.175  -3.004 -0.267 CAH 2DW 26 
2DW CAG CAG C 0 1 Y N N 3.953  -8.690  29.691 5.584  -2.769 -1.578 CAG 2DW 27 
2DW CAK CAK C 0 1 Y N N 4.452  -9.324  30.838 5.276  -1.604 -2.211 CAK 2DW 28 
2DW CAZ CAZ C 0 1 Y N N 3.606  -10.116 31.603 4.534  -0.621 -1.535 CAZ 2DW 29 
2DW CAM CAM C 0 1 Y N N 4.094  -10.731 32.751 4.196  0.594  -2.155 CAM 2DW 30 
2DW CAJ CAJ C 0 1 Y N N 3.236  -11.522 33.511 3.476  1.523  -1.469 CAJ 2DW 31 
2DW H1  H1  H 0 1 N N N 3.043  -15.211 38.375 -0.238 -4.300 1.341  H1  2DW 32 
2DW H2  H2  H 0 1 N N N 1.821  -12.491 40.459 -2.460 -1.653 2.576  H2  2DW 33 
2DW H3  H3  H 0 1 N N N 3.048  -11.892 39.292 -0.852 -0.891 2.538  H3  2DW 34 
2DW H4  H4  H 0 1 N N N 0.956  -11.105 41.559 -4.461 -2.009 1.199  H4  2DW 35 
2DW H5  H5  H 0 1 N N N -0.423 -9.420  42.713 -6.509 -1.528 -0.059 H5  2DW 36 
2DW H6  H6  H 0 1 N N N -3.291 -6.103  41.736 -8.798 -0.114 -2.119 H6  2DW 37 
2DW H7  H7  H 0 1 N N N -2.132 -6.039  40.365 -7.648 -1.435 -1.804 H7  2DW 38 
2DW H8  H8  H 0 1 N N N -3.544 -7.146  40.297 -8.237 -0.430 -0.459 H8  2DW 39 
2DW H9  H9  H 0 1 N N N -1.844 -8.131  38.858 -4.682 1.905  -1.825 H9  2DW 40 
2DW H10 H10 H 0 1 N N N -0.676 -9.565  36.698 -1.904 2.325  -0.918 H10 2DW 41 
2DW H11 H11 H 0 1 N N N -0.521 -11.460 35.383 -0.001 2.840  -0.111 H11 2DW 42 
2DW H12 H12 H 0 1 N N N 0.381  -11.198 31.661 3.052  -0.043 1.492  H12 2DW 43 
2DW H13 H13 H 0 1 N N N 0.776  -9.827  29.743 4.145  -2.269 1.435  H13 2DW 44 
2DW H14 H14 H 0 1 N N N 2.268  -8.382  28.396 5.433  -3.937 0.212  H14 2DW 45 
2DW H15 H15 H 0 1 N N N 4.605  -8.055  29.110 6.155  -3.523 -2.100 H15 2DW 46 
2DW H16 H16 H 0 1 N N N 5.486  -9.197  31.124 5.601  -1.436 -3.227 H16 2DW 47 
2DW H17 H17 H 0 1 N N N 5.123  -10.597 33.049 4.506  0.789  -3.171 H17 2DW 48 
2DW H18 H18 H 0 1 N N N 3.592  -12.034 34.393 3.214  2.454  -1.950 H18 2DW 49 
# 
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 
2DW CAH CAG DOUB Y N 1  
2DW CAH CAL SING Y N 2  
2DW CAG CAK SING Y N 3  
2DW CAL CBA DOUB Y N 4  
2DW CAK CAZ DOUB Y N 5  
2DW CBA CAZ SING Y N 6  
2DW CBA CAP SING Y N 7  
2DW CAZ CAM SING Y N 8  
2DW CAP CAX DOUB Y N 9  
2DW CAM CAJ DOUB Y N 10 
2DW CAX CAJ SING Y N 11 
2DW CAX SBE SING N N 12 
2DW OAD SBE DOUB N N 13 
2DW SBE OAE DOUB N N 14 
2DW SBE NAS SING N N 15 
2DW NAS CAV SING N N 16 
2DW OAC CAV DOUB N N 17 
2DW CAV CAY SING N N 18 
2DW CAY CAQ DOUB Y N 19 
2DW CAY N   SING Y N 20 
2DW CAQ CBB SING Y N 21 
2DW O   C   DOUB N N 22 
2DW OXT C   SING N N 23 
2DW C   CA  SING N N 24 
2DW N   CA  SING N N 25 
2DW N   CBC SING Y N 26 
2DW CBB CAO DOUB Y N 27 
2DW CBB CBC SING Y N 28 
2DW CAO CAW SING Y N 29 
2DW CBC CAN DOUB Y N 30 
2DW CAW OAT SING N N 31 
2DW CAW CAI DOUB Y N 32 
2DW CAA OAT SING N N 33 
2DW CAN CAI SING Y N 34 
2DW OXT H1  SING N N 35 
2DW CA  H2  SING N N 36 
2DW CA  H3  SING N N 37 
2DW CAN H4  SING N N 38 
2DW CAI H5  SING N N 39 
2DW CAA H6  SING N N 40 
2DW CAA H7  SING N N 41 
2DW CAA H8  SING N N 42 
2DW CAO H9  SING N N 43 
2DW CAQ H10 SING N N 44 
2DW NAS H11 SING N N 45 
2DW CAP H12 SING N N 46 
2DW CAL H13 SING N N 47 
2DW CAH H14 SING N N 48 
2DW CAG H15 SING N N 49 
2DW CAK H16 SING N N 50 
2DW CAM H17 SING N N 51 
2DW CAJ H18 SING N N 52 
# 
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 
2DW SMILES           ACDLabs              12.01 "O=S(=O)(c2cc1ccccc1cc2)NC(=O)c4cc3cc(OC)ccc3n4CC(=O)O"                                                                                                    
2DW InChI            InChI                1.03  "InChI=1S/C22H18N2O6S/c1-30-17-7-9-19-16(10-17)12-20(24(19)13-21(25)26)22(27)23-31(28,29)18-8-6-14-4-2-3-5-15(14)11-18/h2-12H,13H2,1H3,(H,23,27)(H,25,26)" 
2DW InChIKey         InChI                1.03  VASHUENQUNBZFK-UHFFFAOYSA-N                                                                                                                                
2DW SMILES_CANONICAL CACTVS               3.385 "COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc4ccccc4c3"                                                                                                
2DW SMILES           CACTVS               3.385 "COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc4ccccc4c3"                                                                                                
2DW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)c3ccc4ccccc4c3"                                                                                                  
2DW SMILES           "OpenEye OEToolkits" 1.7.6 "COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)c3ccc4ccccc4c3"                                                                                                  
# 
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 
2DW "SYSTEMATIC NAME" ACDLabs              12.01 "{5-methoxy-2-[(naphthalen-2-ylsulfonyl)carbamoyl]-1H-indol-1-yl}acetic acid" 
2DW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[5-methoxy-2-(naphthalen-2-ylsulfonylcarbamoyl)indol-1-yl]ethanoic acid"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2DW "Create component" 2013-09-25 RCSB 
2DW "Initial release"  2014-08-27 RCSB 
# 
