data_R2N # _chem_comp.id R2N _chem_comp.name "5-bromo-1-methyl-1H-indole-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 Br N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-16 _chem_comp.pdbx_modified_date 2015-12-18 _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 254.080 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R2N _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 5FPY _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 R2N C1 C1 C 0 1 N N N 17.059 7.741 -19.235 -3.008 -2.123 -0.001 C1 R2N 1 R2N N2 N2 N 0 1 Y N N 16.170 8.871 -19.497 -2.194 -0.905 -0.001 N2 R2N 2 R2N C3 C3 C 0 1 Y N N 16.190 10.098 -18.833 -2.681 0.388 0.000 C3 R2N 3 R2N C4 C4 C 0 1 Y N N 15.191 10.876 -19.372 -1.635 1.258 0.001 C4 R2N 4 R2N C5 C5 C 0 1 Y N N 14.544 10.146 -20.381 -0.442 0.496 0.000 C5 R2N 5 R2N C6 C6 C 0 1 Y N N 13.478 10.414 -21.266 0.917 0.838 0.000 C6 R2N 6 R2N C7 C7 C 0 1 Y N N 13.080 9.447 -22.176 1.864 -0.145 -0.000 C7 R2N 7 R2N BR8 BR8 BR 0 0 N N N 11.658 9.827 -23.374 3.697 0.320 -0.000 BR8 R2N 8 R2N C9 C9 C 0 1 Y N N 13.711 8.203 -22.233 1.493 -1.485 -0.001 C9 R2N 9 R2N C10 C10 C 0 1 Y N N 14.754 7.922 -21.373 0.164 -1.845 -0.001 C10 R2N 10 R2N C11 C11 C 0 1 Y N N 15.169 8.894 -20.447 -0.820 -0.861 0.005 C11 R2N 11 R2N C12 C12 C 0 1 N N N 17.140 10.425 -17.742 -4.101 0.764 -0.000 C12 R2N 12 R2N O13 O13 O 0 1 N N N 18.354 10.164 -17.915 -4.419 1.937 0.001 O13 R2N 13 R2N O14 O14 O 0 1 N N N 16.666 10.945 -16.714 -5.051 -0.193 -0.001 O14 R2N 14 R2N H1 H1 H 0 1 N N N 17.757 8.003 -18.426 -3.950 -1.930 0.513 H1 R2N 15 R2N H1A H1A H 0 1 N N N 17.627 7.502 -20.146 -3.210 -2.425 -1.028 H1A R2N 16 R2N H1B H1B H 0 1 N N N 16.462 6.867 -18.935 -2.470 -2.920 0.513 H1B R2N 17 R2N H4 H4 H 0 1 N N N 14.945 11.883 -19.068 -1.704 2.335 0.001 H4 R2N 18 R2N H6 H6 H 0 1 N N N 12.974 11.369 -21.234 1.214 1.876 0.000 H6 R2N 19 R2N H9 H9 H 0 1 N N N 13.384 7.462 -22.948 2.255 -2.250 -0.001 H9 R2N 20 R2N H10 H10 H 0 1 N N N 15.247 6.962 -21.412 -0.113 -2.889 -0.001 H10 R2N 21 R2N HO14 HO14 H 0 0 N N N 17.364 11.109 -16.091 -5.972 0.103 -0.001 HO14 R2N 22 # 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 R2N H1 C1 SING N N 1 R2N H1B C1 SING N N 2 R2N N2 C1 SING N N 3 R2N C1 H1A SING N N 4 R2N C11 N2 SING Y N 5 R2N N2 C3 SING Y N 6 R2N C4 C3 DOUB Y N 7 R2N C3 C12 SING N N 8 R2N C5 C4 SING Y N 9 R2N C4 H4 SING N N 10 R2N C6 C5 DOUB Y N 11 R2N C11 C5 SING Y N 12 R2N C7 C6 SING Y N 13 R2N C6 H6 SING N N 14 R2N BR8 C7 SING N N 15 R2N C9 C7 DOUB Y N 16 R2N H9 C9 SING N N 17 R2N C9 C10 SING Y N 18 R2N H10 C10 SING N N 19 R2N C10 C11 DOUB Y N 20 R2N O13 C12 DOUB N N 21 R2N C12 O14 SING N N 22 R2N O14 HO14 SING N N 23 # 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 R2N InChI InChI 1.03 "InChI=1S/C10H8BrNO2/c1-12-8-3-2-7(11)4-6(8)5-9(12)10(13)14/h2-5H,1H3,(H,13,14)" R2N InChIKey InChI 1.03 GCGFIFNQFLLJIR-UHFFFAOYSA-N R2N SMILES_CANONICAL CACTVS 3.385 "Cn1c(cc2cc(Br)ccc12)C(O)=O" R2N SMILES CACTVS 3.385 "Cn1c(cc2cc(Br)ccc12)C(O)=O" R2N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1c2ccc(cc2cc1C(=O)O)Br" R2N SMILES "OpenEye OEToolkits" 1.7.6 "Cn1c2ccc(cc2cc1C(=O)O)Br" # 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 R2N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-bromanyl-1-methyl-indole-2-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R2N "Create component" 2015-12-16 EBI R2N "Initial release" 2015-12-23 RCSB #