data_MR3 # _chem_comp.id MR3 _chem_comp.name 1-METHYL-1H-PYRROLE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H7 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-13 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 81.116 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MR3 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _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 MR3 CAA CAA C 0 1 N N N -16.105 24.768 -17.074 -0.231 -0.529 4.582 CAA MR3 1 MR3 NAF NAF N 0 1 Y N N -15.310 24.042 -18.090 0.231 -0.213 3.249 NAF MR3 2 MR3 CAD CAD C 0 1 Y N N -15.627 22.857 -18.597 1.457 0.317 2.943 CAD MR3 3 MR3 CAB CAB C 0 1 Y N N -14.675 22.552 -19.471 1.520 0.473 1.576 CAB MR3 4 MR3 CAC CAC C 0 1 Y N N -13.793 23.551 -19.497 0.289 0.020 1.041 CAC MR3 5 MR3 CAE CAE C 0 1 Y N N -14.182 24.484 -18.631 -0.489 -0.399 2.098 CAE MR3 6 MR3 HAA1 1HAA H 0 0 N N N -15.486 24.948 -16.183 0.589 -0.334 5.278 HAA1 MR3 7 MR3 HAA2 2HAA H 0 0 N N N -16.439 25.731 -17.489 -1.095 0.096 4.825 HAA2 MR3 8 MR3 HAA3 3HAA H 0 0 N N N -16.982 24.165 -16.795 -0.527 -1.581 4.622 HAA3 MR3 9 MR3 HAD HAD H 0 1 N N N -16.490 22.258 -18.347 2.180 0.539 3.717 HAD MR3 10 MR3 HAB HAB H 0 1 N N N -14.624 21.648 -20.060 2.362 0.869 1.025 HAB MR3 11 MR3 HAC HAC H 0 1 N N N -12.910 23.596 -20.117 0.000 0.000 0.000 HAC MR3 12 MR3 HAE HAE H 0 1 N N N -13.680 25.415 -18.412 -1.489 -0.811 2.125 HAE MR3 13 # 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 MR3 CAA NAF SING N N 1 MR3 CAA HAA1 SING N N 2 MR3 CAA HAA2 SING N N 3 MR3 CAA HAA3 SING N N 4 MR3 NAF CAD SING Y N 5 MR3 NAF CAE SING Y N 6 MR3 CAD CAB DOUB Y N 7 MR3 CAD HAD SING N N 8 MR3 CAB CAC SING Y N 9 MR3 CAB HAB SING N N 10 MR3 CAC CAE DOUB Y N 11 MR3 CAC HAC SING N N 12 MR3 CAE HAE SING N N 13 # 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 MR3 SMILES ACDLabs 10.04 c1cccn1C MR3 SMILES_CANONICAL CACTVS 3.341 Cn1cccc1 MR3 SMILES CACTVS 3.341 Cn1cccc1 MR3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1cccc1 MR3 SMILES "OpenEye OEToolkits" 1.5.0 Cn1cccc1 MR3 InChI InChI 1.03 InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 MR3 InChIKey InChI 1.03 OXHNLMTVIGZXSG-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 MR3 "SYSTEMATIC NAME" ACDLabs 10.04 1-methyl-1H-pyrrole MR3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-methylpyrrole # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MR3 "Create component" 2007-02-13 RCSB MR3 "Modify descriptor" 2011-06-04 RCSB #