data_M49
# 
_chem_comp.id                                    M49 
_chem_comp.name                                  "N-{(3R)-3-[2-(acetylamino)ethyl]-2-oxo-2,3-dihydro-1H-indol-5-yl}acetamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-08-31 
_chem_comp.pdbx_modified_date                    2013-07-05 
_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                        275.303 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M49 
_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        4GQI 
_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 
M49 O12 O12 O 0 1 N N N -3.281  -1.090 -15.989 3.267  1.998  1.167  O12 M49 1  
M49 C11 C11 C 0 1 N N N -3.431  -2.301 -15.708 4.108  1.913  0.296  C11 M49 2  
M49 C20 C20 C 0 1 N N N -4.496  -2.681 -14.685 5.224  2.922  0.225  C20 M49 3  
M49 N10 N10 N 0 1 N N N -2.611  -3.233 -16.335 4.046  0.911  -0.603 N10 M49 4  
M49 C6  C6  C 0 1 Y N N -2.723  -4.594 -16.387 3.069  -0.086 -0.476 C6  M49 5  
M49 C1  C1  C 0 1 Y N N -3.746  -5.251 -15.676 1.807  0.232  0.010  C1  M49 6  
M49 C2  C2  C 0 1 Y N N -3.857  -6.631 -15.742 0.852  -0.752 0.132  C2  M49 7  
M49 C5  C5  C 0 1 Y N N -1.790  -5.309 -17.174 3.357  -1.395 -0.841 C5  M49 8  
M49 C4  C4  C 0 1 Y N N -1.866  -6.719 -17.245 2.398  -2.377 -0.717 C4  M49 9  
M49 C3  C3  C 0 1 Y N N -2.859  -7.420 -16.542 1.132  -2.065 -0.225 C3  M49 10 
M49 N9  N9  N 0 1 N N N -3.191  -8.748 -16.386 0.012  -2.872 -0.012 N9  M49 11 
M49 C8  C8  C 0 1 N N N -4.307  -8.725 -15.585 -1.028 -2.178 0.482  C8  M49 12 
M49 O13 O13 O 0 1 N N N -4.895  -9.852 -15.237 -2.122 -2.621 0.762  O13 M49 13 
M49 C7  C7  C 0 1 N N R -4.840  -7.457 -15.016 -0.580 -0.738 0.614  C7  M49 14 
M49 C14 C14 C 0 1 N N N -6.334  -7.207 -15.237 -1.433 0.177  -0.267 C14 M49 15 
M49 C15 C15 C 0 1 N N N -7.105  -6.643 -14.034 -2.846 0.272  0.314  C15 M49 16 
M49 N16 N16 N 0 1 N N N -8.470  -7.199 -13.938 -3.663 1.148  -0.530 N16 M49 17 
M49 C17 C17 C 0 1 N N N -9.611  -6.534 -13.609 -4.951 1.382  -0.210 C17 M49 18 
M49 O18 O18 O 0 1 N N N -9.692  -5.327 -13.312 -5.434 0.866  0.775  O18 M49 19 
M49 C19 C19 C 0 1 N N N -10.854 -7.402 -13.636 -5.791 2.283  -1.078 C19 M49 20 
M49 H1  H1  H 0 1 N N N -5.002  -1.772 -14.327 6.068  2.573  0.821  H1  M49 21 
M49 H2  H2  H 0 1 N N N -5.232  -3.351 -15.154 5.537  3.044  -0.812 H2  M49 22 
M49 H3  H3  H 0 1 N N N -4.022  -3.195 -13.836 4.875  3.878  0.614  H3  M49 23 
M49 H4  H4  H 0 1 N N N -1.824  -2.851 -16.819 4.677  0.880  -1.339 H4  M49 24 
M49 H5  H5  H 0 1 N N N -4.443  -4.680 -15.080 1.576  1.249  0.292  H5  M49 25 
M49 H6  H6  H 0 1 N N N -1.022  -4.780 -17.719 4.336  -1.643 -1.223 H6  M49 26 
M49 H7  H7  H 0 1 N N N -1.153  -7.263 -17.846 2.628  -3.393 -1.003 H7  M49 27 
M49 H8  H8  H 0 1 N N N -2.726  -9.546 -16.768 -0.013 -3.823 -0.198 H8  M49 28 
M49 H9  H9  H 0 1 N N N -4.628  -7.422 -13.937 -0.629 -0.421 1.656  H9  M49 29 
M49 H10 H10 H 0 1 N N N -6.437  -6.494 -16.068 -0.986 1.171  -0.299 H10 M49 30 
M49 H11 H11 H 0 1 N N N -6.798  -8.164 -15.516 -1.482 -0.232 -1.276 H11 M49 31 
M49 H12 H12 H 0 1 N N N -6.556  -6.890 -13.113 -3.293 -0.721 0.346  H12 M49 32 
M49 H13 H13 H 0 1 N N N -7.174  -5.550 -14.138 -2.797 0.681  1.323  H13 M49 33 
M49 H14 H14 H 0 1 N N N -8.567  -8.174 -14.137 -3.276 1.561  -1.318 H14 M49 34 
M49 H15 H15 H 0 1 N N N -11.731 -6.795 -13.367 -6.280 1.690  -1.851 H15 M49 35 
M49 H16 H16 H 0 1 N N N -10.990 -7.816 -14.646 -6.547 2.775  -0.465 H16 M49 36 
M49 H17 H17 H 0 1 N N N -10.742 -8.225 -12.915 -5.155 3.035  -1.544 H17 M49 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 
M49 C4  C5  DOUB Y N 1  
M49 C4  C3  SING Y N 2  
M49 C5  C6  SING Y N 3  
M49 C3  N9  SING N N 4  
M49 C3  C2  DOUB Y N 5  
M49 C6  N10 SING N N 6  
M49 C6  C1  DOUB Y N 7  
M49 N9  C8  SING N N 8  
M49 N10 C11 SING N N 9  
M49 O12 C11 DOUB N N 10 
M49 C2  C1  SING Y N 11 
M49 C2  C7  SING N N 12 
M49 C11 C20 SING N N 13 
M49 C8  O13 DOUB N N 14 
M49 C8  C7  SING N N 15 
M49 C14 C7  SING N N 16 
M49 C14 C15 SING N N 17 
M49 C15 N16 SING N N 18 
M49 N16 C17 SING N N 19 
M49 C19 C17 SING N N 20 
M49 C17 O18 DOUB N N 21 
M49 C20 H1  SING N N 22 
M49 C20 H2  SING N N 23 
M49 C20 H3  SING N N 24 
M49 N10 H4  SING N N 25 
M49 C1  H5  SING N N 26 
M49 C5  H6  SING N N 27 
M49 C4  H7  SING N N 28 
M49 N9  H8  SING N N 29 
M49 C7  H9  SING N N 30 
M49 C14 H10 SING N N 31 
M49 C14 H11 SING N N 32 
M49 C15 H12 SING N N 33 
M49 C15 H13 SING N N 34 
M49 N16 H14 SING N N 35 
M49 C19 H15 SING N N 36 
M49 C19 H16 SING N N 37 
M49 C19 H17 SING N N 38 
# 
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 
M49 SMILES           ACDLabs              12.01 "O=C(Nc1cc2c(cc1)NC(=O)C2CCNC(=O)C)C"                                                                                                         
M49 InChI            InChI                1.03  "InChI=1S/C14H17N3O3/c1-8(18)15-6-5-11-12-7-10(16-9(2)19)3-4-13(12)17-14(11)20/h3-4,7,11H,5-6H2,1-2H3,(H,15,18)(H,16,19)(H,17,20)/t11-/m1/s1" 
M49 InChIKey         InChI                1.03  AFKNIIZCTCAFIO-LLVKDONJSA-N                                                                                                                   
M49 SMILES_CANONICAL CACTVS               3.370 "CC(=O)NCC[C@H]1C(=O)Nc2ccc(NC(C)=O)cc12"                                                                                                     
M49 SMILES           CACTVS               3.370 "CC(=O)NCC[CH]1C(=O)Nc2ccc(NC(C)=O)cc12"                                                                                                      
M49 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)NCC[C@@H]1c2cc(ccc2NC1=O)NC(=O)C"                                                                                                      
M49 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(=O)NCCC1c2cc(ccc2NC1=O)NC(=O)C"                                                                                                           
# 
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 
M49 "SYSTEMATIC NAME" ACDLabs              12.01 "N-{(3R)-3-[2-(acetylamino)ethyl]-2-oxo-2,3-dihydro-1H-indol-5-yl}acetamide"    
M49 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[2-[(3R)-5-acetamido-2-oxidanylidene-1,3-dihydroindol-3-yl]ethyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
M49 "Create component" 2012-08-31 RCSB 
M49 "Initial release"  2013-07-10 RCSB 
# 
