data_24E
# 
_chem_comp.id                                    24E 
_chem_comp.name                                  "3-(4-hydroxybenzyl)-1-(thiophen-2-yl)chromeno[2,3-c]pyrrol-9(2H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H15 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-08-27 
_chem_comp.pdbx_modified_date                    2014-07-03 
_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                        373.424 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     24E 
_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        4MD6 
_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 
24E C18 C18 C 0 1 Y N N 47.489 16.230 45.390 3.726  -0.093 0.531  C18 24E 1  
24E C19 C19 C 0 1 Y N N 48.862 16.335 45.199 4.711  -0.005 -0.433 C19 24E 2  
24E C22 C22 C 0 1 Y N N 49.361 17.061 44.123 5.035  1.227  -0.981 C22 24E 3  
24E O3  O3  O 0 1 N N N 50.703 17.221 43.974 6.004  1.317  -1.930 O3  24E 4  
24E C21 C21 C 0 1 Y N N 48.486 17.678 43.236 4.368  2.368  -0.560 C21 24E 5  
24E C20 C20 C 0 1 Y N N 47.113 17.576 43.430 3.383  2.275  0.404  C20 24E 6  
24E C17 C17 C 0 1 Y N N 46.613 16.852 44.507 3.058  1.044  0.945  C17 24E 7  
24E C16 C16 C 0 1 N N N 45.091 16.715 44.696 1.983  0.945  1.997  C16 24E 8  
24E C10 C10 C 0 1 Y N N 44.737 16.699 46.195 0.649  0.723  1.332  C10 24E 9  
24E N1  N1  N 0 1 Y N N 44.952 17.762 47.139 -0.251 1.711  1.008  N1  24E 10 
24E C9  C9  C 0 1 Y N N 44.190 15.636 46.902 0.160  -0.464 0.960  C9  24E 11 
24E O1  O1  O 0 1 N N N 43.832 14.333 46.454 0.650  -1.722 1.056  O1  24E 12 
24E C4  C4  C 0 1 Y N N 43.349 13.314 47.323 0.035  -2.729 0.384  C4  24E 13 
24E C6  C6  C 0 1 Y N N 43.048 12.056 46.812 0.698  -3.953 0.301  C6  24E 14 
24E C5  C5  C 0 1 Y N N 42.605 11.048 47.661 0.125  -5.014 -0.365 C5  24E 15 
24E C3  C3  C 0 1 Y N N 42.459 11.294 49.022 -1.119 -4.884 -0.962 C3  24E 16 
24E C1  C1  C 0 1 Y N N 42.756 12.552 49.536 -1.793 -3.684 -0.894 C1  24E 17 
24E C2  C2  C 0 1 Y N N 43.203 13.556 48.684 -1.220 -2.602 -0.224 C2  24E 18 
24E C7  C7  C 0 1 N N N 43.568 14.946 49.232 -1.960 -1.311 -0.168 C7  24E 19 
24E O2  O2  O 0 1 N N N 43.455 15.198 50.430 -3.119 -1.192 -0.521 O2  24E 20 
24E C8  C8  C 0 1 Y N N 44.075 16.000 48.231 -1.163 -0.195 0.353  C8  24E 21 
24E C11 C11 C 0 1 Y N N 44.488 17.255 48.404 -1.359 1.166  0.415  C11 24E 22 
24E C12 C12 C 0 1 Y N N 44.496 17.974 49.582 -2.535 1.898  -0.068 C12 24E 23 
24E S1  S1  S 0 1 Y N N 45.110 19.562 49.765 -4.208 1.430  0.208  S1  24E 24 
24E C15 C15 C 0 1 Y N N 44.464 19.941 51.295 -4.781 2.828  -0.691 C15 24E 25 
24E C14 C14 C 0 1 Y N N 43.772 18.876 51.694 -3.742 3.545  -1.134 C14 24E 26 
24E C13 C13 C 0 1 Y N N 43.791 17.711 50.681 -2.503 3.051  -0.797 C13 24E 27 
24E H1  H1  H 0 1 N N N 47.102 15.665 46.225 3.473  -1.053 0.959  H1  24E 28 
24E H2  H2  H 0 1 N N N 49.541 15.853 45.886 5.230  -0.895 -0.758 H2  24E 29 
24E H3  H3  H 0 1 N N N 51.157 16.739 44.655 5.678  1.221  -2.835 H3  24E 30 
24E H4  H4  H 0 1 N N N 48.873 18.236 42.396 4.621  3.329  -0.983 H4  24E 31 
24E H5  H5  H 0 1 N N N 46.434 18.060 42.743 2.863  3.163  0.733  H5  24E 32 
24E H6  H6  H 0 1 N N N 44.588 17.566 44.213 2.201  0.110  2.662  H6  24E 33 
24E H7  H7  H 0 1 N N N 44.751 15.777 44.233 1.952  1.870  2.573  H7  24E 34 
24E H8  H8  H 0 1 N N N 45.342 18.664 46.955 -0.121 2.657  1.176  H8  24E 35 
24E H9  H9  H 0 1 N N N 43.158 11.862 45.755 1.668  -4.070 0.762  H9  24E 36 
24E H10 H10 H 0 1 N N N 42.374 10.071 47.262 0.650  -5.956 -0.422 H10 24E 37 
24E H11 H11 H 0 1 N N N 42.115 10.509 49.679 -1.560 -5.723 -1.481 H11 24E 38 
24E H12 H12 H 0 1 N N N 42.640 12.748 50.592 -2.762 -3.581 -1.359 H12 24E 39 
24E H13 H13 H 0 1 N N N 44.591 20.867 51.837 -5.820 3.072  -0.861 H13 24E 40 
24E H14 H14 H 0 1 N N N 43.247 18.831 52.637 -3.867 4.448  -1.712 H14 24E 41 
24E H15 H15 H 0 1 N N N 43.282 16.773 50.847 -1.581 3.534  -1.086 H15 24E 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 
24E C21 C20 DOUB Y N 1  
24E C21 C22 SING Y N 2  
24E C20 C17 SING Y N 3  
24E O3  C22 SING N N 4  
24E C22 C19 DOUB Y N 5  
24E C17 C16 SING N N 6  
24E C17 C18 DOUB Y N 7  
24E C16 C10 SING N N 8  
24E C19 C18 SING Y N 9  
24E C10 C9  DOUB Y N 10 
24E C10 N1  SING Y N 11 
24E O1  C9  SING N N 12 
24E O1  C4  SING N N 13 
24E C6  C4  DOUB Y N 14 
24E C6  C5  SING Y N 15 
24E C9  C8  SING Y N 16 
24E N1  C11 SING Y N 17 
24E C4  C2  SING Y N 18 
24E C5  C3  DOUB Y N 19 
24E C8  C11 DOUB Y N 20 
24E C8  C7  SING N N 21 
24E C11 C12 SING N N 22 
24E C2  C7  SING N N 23 
24E C2  C1  DOUB Y N 24 
24E C3  C1  SING Y N 25 
24E C7  O2  DOUB N N 26 
24E C12 S1  SING Y N 27 
24E C12 C13 DOUB Y N 28 
24E S1  C15 SING Y N 29 
24E C13 C14 SING Y N 30 
24E C15 C14 DOUB Y N 31 
24E C18 H1  SING N N 32 
24E C19 H2  SING N N 33 
24E O3  H3  SING N N 34 
24E C21 H4  SING N N 35 
24E C20 H5  SING N N 36 
24E C16 H6  SING N N 37 
24E C16 H7  SING N N 38 
24E N1  H8  SING N N 39 
24E C6  H9  SING N N 40 
24E C5  H10 SING N N 41 
24E C3  H11 SING N N 42 
24E C1  H12 SING N N 43 
24E C15 H13 SING N N 44 
24E C14 H14 SING N N 45 
24E C13 H15 SING N N 46 
# 
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 
24E SMILES           ACDLabs              12.01 "O=C1c4c(Oc2ccccc12)c(nc4c3sccc3)Cc5ccc(O)cc5"                                                                                  
24E InChI            InChI                1.03  "InChI=1S/C22H15NO3S/c24-14-9-7-13(8-10-14)12-16-22-19(20(23-16)18-6-3-11-27-18)21(25)15-4-1-2-5-17(15)26-22/h1-11,23-24H,12H2" 
24E InChIKey         InChI                1.03  GPIHPADNHDARBD-UHFFFAOYSA-N                                                                                                     
24E SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(Cc2[nH]c(c3sccc3)c4C(=O)c5ccccc5Oc24)cc1"                                                                               
24E SMILES           CACTVS               3.385 "Oc1ccc(Cc2[nH]c(c3sccc3)c4C(=O)c5ccccc5Oc24)cc1"                                                                               
24E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)c3c(c([nH]c3c4cccs4)Cc5ccc(cc5)O)O2"                                                                           
24E SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)c3c(c([nH]c3c4cccs4)Cc5ccc(cc5)O)O2"                                                                           
# 
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 
24E "SYSTEMATIC NAME" ACDLabs              12.01 "3-(4-hydroxybenzyl)-1-(thiophen-2-yl)chromeno[2,3-c]pyrrol-9(2H)-one"       
24E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[(4-hydroxyphenyl)methyl]-1-thiophen-2-yl-2H-chromeno[2,3-c]pyrrol-9-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
24E "Create component" 2013-08-27 RCSB 
24E "Initial release"  2014-07-08 RCSB 
# 
