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 2011-06-04 _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 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" 2MI InChI InChI 1.03 "InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3" 2MI InChIKey InChI 1.03 BHNHHSOHWZKFOX-UHFFFAOYSA-N # 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 # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2MI "Create component" 2005-11-15 RCSB 2MI "Modify descriptor" 2011-06-04 RCSB #