data_2MI
# 
_chem_comp.id                                    2MI 
_chem_comp.name                                  2-METHYL-1H-INDOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-15 
_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                        131.174 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2MI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
2MI CAJ  CAJ  C 0 1 N N N 59.538 9.402  21.094 3.458  -0.009 0.001  CAJ  2MI 1  
2MI CAG  CAG  C 0 1 Y N N 60.187 8.674  19.915 1.951  -0.036 0.001  CAG  2MI 2  
2MI CAC  CAC  C 0 1 Y N N 59.612 7.692  19.226 1.201  -1.149 -0.004 CAC  2MI 3  
2MI CAA  CAA  C 0 1 Y N N 60.483 7.309  18.296 -0.200 -0.722 0.001  CAA  2MI 4  
2MI CAD  CAD  C 0 1 Y N N 60.433 6.332  17.306 -1.421 -1.398 0.002  CAD  2MI 5  
2MI CAH  CAH  C 0 1 Y N N 61.522 6.145  16.460 -2.589 -0.689 0.001  CAH  2MI 6  
2MI CAI  CAI  C 0 1 Y N N 62.660 6.934  16.602 -2.572 0.698  -0.001 CAI  2MI 7  
2MI CAF  CAF  C 0 1 Y N N 62.711 7.912  17.591 -1.378 1.386  -0.001 CAF  2MI 8  
2MI CAB  CAB  C 0 1 Y N N 61.622 8.098  18.438 -0.177 0.685  0.000  CAB  2MI 9  
2MI NAE  NAE  N 0 1 Y N N 61.405 8.934  19.450 1.146  1.069  0.000  NAE  2MI 10 
2MI HAJ1 1HAJ H 0 0 N N N 58.569 9.817  20.780 3.821  -0.001 1.029  HAJ1 2MI 11 
2MI HAJ2 2HAJ H 0 0 N N N 60.196 10.218 21.428 3.838  -0.892 -0.512 HAJ2 2MI 12 
2MI HAJ3 3HAJ H 0 0 N N N 59.382 8.694  21.922 3.805  0.888  -0.513 HAJ3 2MI 13 
2MI HAC  HAC  H 0 1 N N N 58.626 7.283  19.390 1.562  -2.167 -0.010 HAC  2MI 14 
2MI HAD  HAD  H 0 1 N N N 59.550 5.720  17.195 -1.442 -2.478 0.003  HAD  2MI 15 
2MI HAH  HAH  H 0 1 N N N 61.484 5.387  15.692 -3.534 -1.213 0.001  HAH  2MI 16 
2MI HAI  HAI  H 0 1 N N N 63.504 6.787  15.944 -3.503 1.245  -0.002 HAI  2MI 17 
2MI HAF  HAF  H 0 1 N N N 63.593 8.525  17.701 -1.375 2.466  -0.001 HAF  2MI 18 
2MI HAE  HAE  H 0 1 N N N 62.038 9.627  19.795 1.459  1.987  -0.001 HAE  2MI 19 
# 
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 
2MI CAJ CAG  SING N N 1  
2MI CAJ HAJ1 SING N N 2  
2MI CAJ HAJ2 SING N N 3  
2MI CAJ HAJ3 SING N N 4  
2MI CAG CAC  DOUB Y N 5  
2MI CAG NAE  SING Y N 6  
2MI CAC CAA  SING Y N 7  
2MI CAC HAC  SING N N 8  
2MI CAA CAD  SING Y N 9  
2MI CAA CAB  DOUB Y N 10 
2MI CAD CAH  DOUB Y N 11 
2MI CAD HAD  SING N N 12 
2MI CAH CAI  SING Y N 13 
2MI CAH HAH  SING N N 14 
2MI CAI CAF  DOUB Y N 15 
2MI CAI HAI  SING N N 16 
2MI CAF CAB  SING Y N 17 
2MI CAF HAF  SING N N 18 
2MI CAB NAE  SING Y N 19 
2MI NAE HAE  SING N N 20 
# 
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 
2MI SMILES           ACDLabs              10.04 c1cccc2c1cc(n2)C                                     
2MI InChI            InChI                1.02b InChI=1/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 
2MI InChIKey         InChI                1.02b BHNHHSOHWZKFOX-UHFFFAOYAQ                            
2MI SMILES_CANONICAL CACTVS               3.341 Cc1[nH]c2ccccc2c1                                    
2MI SMILES           CACTVS               3.341 Cc1[nH]c2ccccc2c1                                    
2MI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc2ccccc2[nH]1                                    
2MI SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc2ccccc2[nH]1                                    
# 
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 
2MI "SYSTEMATIC NAME" ACDLabs              10.04 2-methyl-1H-indole 
2MI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-methyl-1H-indole 
# 
