data_278 # _chem_comp.id 278 _chem_comp.name "1-(1-methyl-1H-pyrrol-2-yl)methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-10-17 _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 110.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 278 _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 2RBW _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 278 C1 C1 C 0 1 N N N 18.648 -3.206 4.113 0.117 2.116 -0.099 C1 278 1 278 N2 N2 N 0 1 Y N N 17.223 -2.954 4.378 0.572 0.725 -0.048 N2 278 2 278 C3 C3 C 0 1 Y N N 16.329 -2.563 3.475 1.843 0.314 0.227 C3 278 3 278 C4 C4 C 0 1 Y N N 15.165 -2.432 4.110 1.870 -1.034 0.182 C4 278 4 278 C5 C5 C 0 1 Y N N 15.331 -2.761 5.396 0.568 -1.471 -0.132 C5 278 5 278 C6 C6 C 0 1 Y N N 16.625 -3.084 5.556 -0.206 -0.374 -0.261 C6 278 6 278 C7 C7 C 0 1 N N N 17.356 -3.490 6.832 -1.677 -0.365 -0.588 C7 278 7 278 N8 N8 N 0 1 N N N 16.858 -4.735 7.439 -2.455 -0.289 0.655 N8 278 8 278 H11 H11 H 0 1 N N N 18.814 -3.269 3.027 0.233 2.499 -1.113 H11 278 9 278 H12 H12 H 0 1 N N N 19.249 -2.384 4.529 -0.932 2.166 0.191 H12 278 10 278 H13 H13 H 0 1 N N N 18.946 -4.154 4.585 0.713 2.719 0.586 H13 278 11 278 H3 H3 H 0 1 N N N 16.512 -2.385 2.426 2.684 0.957 0.442 H3 278 12 278 H4 H4 H 0 1 N N N 14.237 -2.112 3.659 2.731 -1.662 0.355 H4 278 13 278 H5 H5 H 0 1 N N N 14.569 -2.766 6.161 0.247 -2.496 -0.243 H5 278 14 278 H71 H71 H 0 1 N N N 18.418 -3.635 6.583 -1.905 0.500 -1.212 H71 278 15 278 H72 H72 H 0 1 N N N 17.189 -2.687 7.565 -1.936 -1.278 -1.124 H72 278 16 278 H81 H81 H 0 1 N N N 16.745 -5.430 6.729 -2.187 0.516 1.202 H81 278 17 278 H82 H82 H 0 1 N N N 17.514 -5.059 8.121 -3.446 -0.281 0.463 H82 278 18 # 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 278 C1 N2 SING N N 1 278 N2 C3 SING Y N 2 278 N2 C6 SING Y N 3 278 C3 C4 DOUB Y N 4 278 C4 C5 SING Y N 5 278 C5 C6 DOUB Y N 6 278 C6 C7 SING N N 7 278 C7 N8 SING N N 8 278 C1 H11 SING N N 9 278 C1 H12 SING N N 10 278 C1 H13 SING N N 11 278 C3 H3 SING N N 12 278 C4 H4 SING N N 13 278 C5 H5 SING N N 14 278 C7 H71 SING N N 15 278 C7 H72 SING N N 16 278 N8 H81 SING N N 17 278 N8 H82 SING N N 18 # 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 278 SMILES ACDLabs 10.04 NCc1cccn1C 278 SMILES_CANONICAL CACTVS 3.341 Cn1cccc1CN 278 SMILES CACTVS 3.341 Cn1cccc1CN 278 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1cccc1CN 278 SMILES "OpenEye OEToolkits" 1.5.0 Cn1cccc1CN 278 InChI InChI 1.03 "InChI=1S/C6H10N2/c1-8-4-2-3-6(8)5-7/h2-4H,5,7H2,1H3" 278 InChIKey InChI 1.03 GGCBARJYVAPZJQ-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 278 "SYSTEMATIC NAME" ACDLabs 10.04 "1-(1-methyl-1H-pyrrol-2-yl)methanamine" 278 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1-methylpyrrol-2-yl)methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 278 "Create component" 2007-10-17 RCSB 278 "Modify aromatic_flag" 2011-06-04 RCSB 278 "Modify descriptor" 2011-06-04 RCSB #