data_ML1
# 
_chem_comp.id                                    ML1 
_chem_comp.name                                  N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-12 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        232.278 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ML1 
_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        2QWX 
_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 
ML1 C1   C1   C 0 1 N N N 24.671 18.706 14.980 2.290  0.285  -0.045 C1   ML1 1  
ML1 C2   C2   C 0 1 Y N N 22.467 16.809 13.858 -0.089 2.685  0.110  C2   ML1 2  
ML1 C3   C3   C 0 1 N N N 26.946 12.195 15.042 -4.387 -2.766 -0.062 C3   ML1 3  
ML1 C4   C4   C 0 1 N N N 26.165 20.438 15.789 4.451  -0.813 -0.293 C4   ML1 4  
ML1 C5   C5   C 0 1 N N N 25.735 21.843 15.644 5.741  -1.339 0.282  C5   ML1 5  
ML1 C6   C6   C 0 1 N N N 24.458 17.294 15.437 1.446  0.898  1.074  C6   ML1 6  
ML1 C8   C8   C 0 1 Y N N 23.888 15.127 14.132 -1.069 0.656  0.261  C8   ML1 7  
ML1 C9   C9   C 0 1 Y N N 24.939 14.218 14.476 -1.429 -0.679 0.458  C9   ML1 8  
ML1 C12  C12  C 0 1 Y N N 22.825 13.408 12.682 -3.279 1.124  -0.596 C12  ML1 9  
ML1 C13  C13  C 0 1 Y N N 22.852 14.707 13.242 -2.001 1.565  -0.271 C13  ML1 10 
ML1 C7   C7   C 0 1 Y N N 23.616 16.469 14.507 0.156  1.424  0.500  C7   ML1 11 
ML1 C10  C10  C 0 1 Y N N 24.922 12.922 13.925 -2.700 -1.099 0.120  C10  ML1 12 
ML1 C11  C11  C 0 1 Y N N 23.866 12.532 13.037 -3.618 -0.199 -0.416 C11  ML1 13 
ML1 N1   N1   N 0 1 N N N 25.209 19.546 16.032 3.544  -0.226 0.513  N1   ML1 14 
ML1 N2   N2   N 0 1 Y N N 22.004 15.762 13.101 -1.372 2.789  -0.353 N2   ML1 15 
ML1 O1   O1   O 0 1 N N N 25.870 11.919 14.162 -3.057 -2.398 0.310  O1   ML1 16 
ML1 O2   O2   O 0 1 N N N 27.353 20.106 15.669 4.229  -0.918 -1.480 O2   ML1 17 
ML1 H11  H11  H 0 1 N N N 25.381 18.699 14.139 1.739  -0.533 -0.510 H11  ML1 18 
ML1 H12A H12A H 0 0 N N N 23.695 19.117 14.683 2.509  1.047  -0.793 H12A ML1 19 
ML1 H2   H2   H 0 1 N N N 21.985 17.773 13.930 0.620  3.498  0.159  H2   ML1 20 
ML1 H31  H31  H 0 1 N N N 27.881 12.267 14.467 -4.540 -3.826 0.141  H31  ML1 21 
ML1 H32  H32  H 0 1 N N N 26.761 13.147 15.560 -5.101 -2.178 0.515  H32  ML1 22 
ML1 H33  H33  H 0 1 N N N 27.031 11.385 15.782 -4.533 -2.575 -1.125 H33  ML1 23 
ML1 H51  H51  H 0 1 N N N 25.628 22.299 16.639 5.608  -2.378 0.584  H51  ML1 24 
ML1 H52  H52  H 0 1 N N N 26.488 22.399 15.065 6.526  -1.278 -0.472 H52  ML1 25 
ML1 H53  H53  H 0 1 N N N 24.769 21.878 15.119 6.023  -0.742 1.149  H53  ML1 26 
ML1 H61  H61  H 0 1 N N N 25.443 16.812 15.520 1.227  0.136  1.822  H61  ML1 27 
ML1 H62  H62  H 0 1 N N N 23.920 17.346 16.395 1.997  1.716  1.539  H62  ML1 28 
ML1 H9   H9   H 0 1 N N N 25.730 14.520 15.146 -0.719 -1.378 0.873  H9   ML1 29 
ML1 H12  H12  H 0 1 N N N 22.037 13.102 12.010 -3.999 1.813  -1.012 H12  ML1 30 
ML1 H111 H111 H 0 0 N N N 23.870 11.533 12.627 -4.612 -0.536 -0.670 H111 ML1 31 
ML1 HN1  HN1  H 0 1 N N N 24.853 19.453 16.962 3.722  -0.142 1.463  HN1  ML1 32 
ML1 H16  H16  H 0 1 N N N 21.178 15.773 12.538 -1.780 3.604  -0.686 H16  ML1 33 
# 
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 
ML1 C1  C6   SING N N 1  
ML1 C1  N1   SING N N 2  
ML1 C1  H11  SING N N 3  
ML1 C1  H12A SING N N 4  
ML1 C2  C7   DOUB Y N 5  
ML1 C2  H2   SING N N 6  
ML1 C3  H31  SING N N 7  
ML1 C3  H32  SING N N 8  
ML1 C3  H33  SING N N 9  
ML1 C4  N1   SING N N 10 
ML1 C5  C4   SING N N 11 
ML1 C5  H51  SING N N 12 
ML1 C5  H52  SING N N 13 
ML1 C5  H53  SING N N 14 
ML1 C6  H61  SING N N 15 
ML1 C6  H62  SING N N 16 
ML1 C8  C9   SING Y N 17 
ML1 C8  C7   SING Y N 18 
ML1 C9  H9   SING N N 19 
ML1 C12 C11  DOUB Y N 20 
ML1 C12 C13  SING Y N 21 
ML1 C12 H12  SING N N 22 
ML1 C13 C8   DOUB Y N 23 
ML1 C7  C6   SING N N 24 
ML1 C10 O1   SING N N 25 
ML1 C10 C9   DOUB Y N 26 
ML1 C11 C10  SING Y N 27 
ML1 C11 H111 SING N N 28 
ML1 N1  HN1  SING N N 29 
ML1 N2  C13  SING Y N 30 
ML1 N2  C2   SING Y N 31 
ML1 O1  C3   SING N N 32 
ML1 O2  C4   DOUB N N 33 
ML1 N2  H16  SING N N 34 
# 
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 
ML1 SMILES           ACDLabs              10.04 O=C(NCCc2c1cc(OC)ccc1nc2)C                                                                                    
ML1 InChI            InChI                1.02b InChI=1/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)/f/h14H 
ML1 InChIKey         InChI                1.02b DRLFMBDRBRZALE-YHMJCDSICX                                                                                     
ML1 SMILES_CANONICAL CACTVS               3.341 COc1ccc2[nH]cc(CCNC(C)=O)c2c1                                                                                 
ML1 SMILES           CACTVS               3.341 COc1ccc2[nH]cc(CCNC(C)=O)c2c1                                                                                 
ML1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)NCCc1c[nH]c2c1cc(cc2)OC                                                                                 
ML1 SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NCCc1c[nH]c2c1cc(cc2)OC                                                                                 
# 
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 
ML1 "SYSTEMATIC NAME" ACDLabs              10.04 N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide  
ML1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamide 
# 
