data_C4F # _chem_comp.id C4F _chem_comp.name "3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-01-30 _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 238.284 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C4F _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 3C4F _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 C4F C15 C15 C 0 1 N N N 67.710 5.987 16.243 4.545 2.072 0.634 C15 C4F 1 C4F O14 O14 O 0 1 N N N 66.816 6.087 15.136 3.351 1.807 -0.106 O14 C4F 2 C4F C13 C13 C 0 1 Y N N 67.280 6.376 13.886 2.860 0.541 -0.053 C13 C4F 3 C4F C16 C16 C 0 1 Y N N 68.402 7.191 13.706 3.514 -0.427 0.696 C16 C4F 4 C4F C17 C17 C 0 1 Y N N 68.836 7.436 12.407 3.012 -1.713 0.749 C17 C4F 5 C4F C18 C18 C 0 1 Y N N 68.154 6.888 11.329 1.861 -2.036 0.056 C18 C4F 6 C4F C12 C12 C 0 1 Y N N 66.595 5.837 12.800 1.701 0.215 -0.743 C12 C4F 7 C4F C11 C11 C 0 1 Y N N 67.025 6.094 11.509 1.207 -1.074 -0.691 C11 C4F 8 C4F C10 C10 C 0 1 N N N 66.295 5.474 10.333 -0.047 -1.430 -1.446 C10 C4F 9 C4F C9 C9 C 0 1 Y N N 66.762 4.040 10.092 -1.247 -1.198 -0.564 C9 C4F 10 C4F C1 C1 C 0 1 Y N N 66.295 3.056 9.072 -1.956 0.068 -0.371 C1 C4F 11 C4F C8 C8 C 0 1 Y N N 67.703 3.361 10.769 -1.874 -2.115 0.190 C8 C4F 12 C4F N7 N7 N 0 1 Y N N 67.853 2.170 10.325 -2.922 -1.535 0.853 N7 C4F 13 C4F C6 C6 C 0 1 Y N N 67.023 1.936 9.290 -3.001 -0.201 0.534 C6 C4F 14 C4F N5 N5 N 0 1 Y N N 66.854 0.793 8.562 -3.823 0.774 0.901 N5 C4F 15 C4F C4 C4 C 0 1 Y N N 65.932 0.783 7.585 -3.690 1.999 0.441 C4 C4F 16 C4F C3 C3 C 0 1 Y N N 65.157 1.919 7.320 -2.684 2.335 -0.452 C3 C4F 17 C4F C2 C2 C 0 1 Y N N 65.332 3.090 8.078 -1.797 1.362 -0.872 C2 C4F 18 C4F H15 H15 H 0 1 N N N 68.747 5.961 15.876 4.827 3.117 0.506 H15 C4F 19 C4F H15A H15A H 0 0 N N N 67.576 6.857 16.902 4.369 1.870 1.691 H15A C4F 20 C4F H15B H15B H 0 0 N N N 67.497 5.065 16.804 5.347 1.431 0.270 H15B C4F 21 C4F H16 H16 H 0 1 N N N 68.918 7.619 14.553 4.414 -0.175 1.237 H16 C4F 22 C4F H17 H17 H 0 1 N N N 69.705 8.054 12.237 3.521 -2.467 1.332 H17 C4F 23 C4F H18 H18 H 0 1 N N N 68.508 7.082 10.327 1.470 -3.043 0.098 H18 C4F 24 C4F H12 H12 H 0 1 N N N 65.726 5.217 12.965 1.188 0.968 -1.323 H12 C4F 25 C4F H10 H10 H 0 1 N N N 65.216 5.467 10.546 -0.125 -0.806 -2.337 H10 C4F 26 C4F H10A H10A H 0 0 N N N 66.510 6.069 9.433 -0.009 -2.479 -1.740 H10A C4F 27 C4F H8 H8 H 0 1 N N N 68.268 3.773 11.593 -1.593 -3.155 0.262 H8 C4F 28 C4F HN7 HN7 H 0 1 N N N 68.499 1.503 10.696 -3.522 -1.999 1.458 HN7 C4F 29 C4F H4 H4 H 0 1 N N N 65.787 -0.111 6.997 -4.382 2.762 0.766 H4 C4F 30 C4F H3 H3 H 0 1 N N N 64.421 1.895 6.530 -2.594 3.348 -0.816 H3 C4F 31 C4F H2 H2 H 0 1 N N N 64.742 3.976 7.893 -1.003 1.595 -1.567 H2 C4F 32 # 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 C4F C15 O14 SING N N 1 C4F O14 C13 SING N N 2 C4F C13 C16 DOUB Y N 3 C4F C13 C12 SING Y N 4 C4F C16 C17 SING Y N 5 C4F C17 C18 DOUB Y N 6 C4F C18 C11 SING Y N 7 C4F C12 C11 DOUB Y N 8 C4F C11 C10 SING N N 9 C4F C10 C9 SING N N 10 C4F C9 C1 SING Y N 11 C4F C9 C8 DOUB Y N 12 C4F C1 C6 DOUB Y N 13 C4F C1 C2 SING Y N 14 C4F C8 N7 SING Y N 15 C4F N7 C6 SING Y N 16 C4F C6 N5 SING Y N 17 C4F N5 C4 DOUB Y N 18 C4F C4 C3 SING Y N 19 C4F C3 C2 DOUB Y N 20 C4F C15 H15 SING N N 21 C4F C15 H15A SING N N 22 C4F C15 H15B SING N N 23 C4F C16 H16 SING N N 24 C4F C17 H17 SING N N 25 C4F C18 H18 SING N N 26 C4F C12 H12 SING N N 27 C4F C10 H10 SING N N 28 C4F C10 H10A SING N N 29 C4F C8 H8 SING N N 30 C4F N7 HN7 SING N N 31 C4F C4 H4 SING N N 32 C4F C3 H3 SING N N 33 C4F C2 H2 SING N N 34 # 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 C4F SMILES ACDLabs 10.04 "n1cccc2c1ncc2Cc3cccc(OC)c3" C4F SMILES_CANONICAL CACTVS 3.341 "COc1cccc(Cc2c[nH]c3ncccc23)c1" C4F SMILES CACTVS 3.341 "COc1cccc(Cc2c[nH]c3ncccc23)c1" C4F SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cccc(c1)Cc2c[nH]c3c2cccn3" C4F SMILES "OpenEye OEToolkits" 1.5.0 "COc1cccc(c1)Cc2c[nH]c3c2cccn3" C4F InChI InChI 1.03 "InChI=1S/C15H14N2O/c1-18-13-5-2-4-11(9-13)8-12-10-17-15-14(12)6-3-7-16-15/h2-7,9-10H,8H2,1H3,(H,16,17)" C4F InChIKey InChI 1.03 GHQCCHWTDLTMJT-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 C4F "SYSTEMATIC NAME" ACDLabs 10.04 "3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine" C4F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[(3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C4F "Create component" 2008-01-30 RCSB C4F "Modify aromatic_flag" 2011-06-04 RCSB C4F "Modify descriptor" 2011-06-04 RCSB #