data_88Y # _chem_comp.id 88Y _chem_comp.name "1-[5-(2-aminophenyl)-2-methyl-1H-pyrrol-3-yl]ethan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 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 2017-01-12 _chem_comp.pdbx_modified_date 2017-06-09 _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 214.263 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 88Y _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 5UEV _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 88Y C4 C1 C 0 1 Y N N 18.302 -10.150 0.909 3.697 1.033 -0.316 C4 88Y 1 88Y C5 C2 C 0 1 Y N N 13.815 -12.085 0.324 -0.676 0.639 0.294 C5 88Y 2 88Y C6 C3 C 0 1 Y N N 16.071 -10.997 0.890 1.684 -0.230 0.090 C6 88Y 3 88Y C7 C4 C 0 1 Y N N 12.589 -11.589 -0.191 -2.009 0.062 0.095 C7 88Y 4 88Y C8 C5 C 0 1 Y N N 17.071 -10.252 0.278 2.315 0.930 -0.377 C8 88Y 5 88Y C10 C6 C 0 1 Y N N 12.783 -10.242 -0.433 -1.806 -1.253 -0.284 C10 88Y 6 88Y C13 C7 C 0 1 N N N 11.467 -13.831 -0.289 -3.336 2.187 0.684 C13 88Y 7 88Y C1 C8 C 0 1 Y N N 17.549 -11.535 2.717 3.825 -1.151 0.670 C1 88Y 8 88Y C2 C9 C 0 1 Y N N 18.545 -10.785 2.116 4.446 -0.005 0.204 C2 88Y 9 88Y C3 C10 C 0 1 Y N N 16.312 -11.620 2.107 2.452 -1.271 0.612 C3 88Y 10 88Y C9 C11 C 0 1 Y N N 14.731 -11.058 0.357 0.212 -0.353 0.026 C9 88Y 11 88Y C11 C12 C 0 1 N N N 11.362 -12.333 -0.353 -3.296 0.740 0.263 C11 88Y 12 88Y C12 C13 C 0 1 N N N 11.909 -9.178 -0.957 -2.885 -2.255 -0.603 C12 88Y 13 88Y N14 N1 N 0 1 Y N N 14.080 -9.956 -0.120 -0.481 -1.485 -0.321 N14 88Y 14 88Y N15 N2 N 0 1 N N N 16.868 -9.605 -0.959 1.557 1.978 -0.901 N15 88Y 15 88Y O16 O1 O 0 1 N N N 10.286 -11.799 -0.552 -4.331 0.138 0.063 O16 88Y 16 88Y H1 H1 H 0 1 N N N 19.086 -9.565 0.451 4.189 1.924 -0.679 H1 88Y 17 88Y H2 H2 H 0 1 N N N 13.999 -13.102 0.638 -0.446 1.651 0.591 H2 88Y 18 88Y H3 H3 H 0 1 N N N 10.473 -14.276 -0.444 -2.813 2.795 -0.054 H3 88Y 19 88Y H4 H4 H 0 1 N N N 12.153 -14.184 -1.073 -4.373 2.516 0.756 H4 88Y 20 88Y H5 H5 H 0 1 N N N 11.853 -14.130 0.697 -2.852 2.296 1.655 H5 88Y 21 88Y H6 H6 H 0 1 N N N 17.736 -12.047 3.650 4.419 -1.958 1.074 H6 88Y 22 88Y H7 H7 H 0 1 N N N 19.512 -10.695 2.588 5.523 0.077 0.246 H7 88Y 23 88Y H8 H8 H 0 1 N N N 15.521 -12.179 2.584 1.972 -2.168 0.974 H8 88Y 24 88Y H9 H9 H 0 1 N N N 11.395 -8.680 -0.121 -3.122 -2.209 -1.666 H9 88Y 25 88Y H10 H10 H 0 1 N N N 12.516 -8.442 -1.505 -2.536 -3.257 -0.351 H10 88Y 26 88Y H11 H11 H 0 1 N N N 11.164 -9.617 -1.637 -3.778 -2.025 -0.021 H11 88Y 27 88Y H12 H12 H 0 1 N N N 14.500 -9.055 -0.226 -0.074 -2.333 -0.559 H12 88Y 28 88Y H13 H13 H 0 1 N N N 17.704 -9.126 -1.226 0.591 1.904 -0.942 H13 88Y 29 88Y H14 H14 H 0 1 N N N 16.636 -10.284 -1.656 1.997 2.780 -1.224 H14 88Y 30 # 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 88Y N15 C8 SING N N 1 88Y C12 C10 SING N N 2 88Y O16 C11 DOUB N N 3 88Y C10 C7 DOUB Y N 4 88Y C10 N14 SING Y N 5 88Y C11 C13 SING N N 6 88Y C11 C7 SING N N 7 88Y C7 C5 SING Y N 8 88Y N14 C9 SING Y N 9 88Y C8 C6 DOUB Y N 10 88Y C8 C4 SING Y N 11 88Y C5 C9 DOUB Y N 12 88Y C9 C6 SING N N 13 88Y C6 C3 SING Y N 14 88Y C4 C2 DOUB Y N 15 88Y C3 C1 DOUB Y N 16 88Y C2 C1 SING Y N 17 88Y C4 H1 SING N N 18 88Y C5 H2 SING N N 19 88Y C13 H3 SING N N 20 88Y C13 H4 SING N N 21 88Y C13 H5 SING N N 22 88Y C1 H6 SING N N 23 88Y C2 H7 SING N N 24 88Y C3 H8 SING N N 25 88Y C12 H9 SING N N 26 88Y C12 H10 SING N N 27 88Y C12 H11 SING N N 28 88Y N14 H12 SING N N 29 88Y N15 H13 SING N N 30 88Y N15 H14 SING N N 31 # 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 88Y SMILES ACDLabs 12.01 "c1cccc(c1N)c2cc(c(n2)C)C(C)=O" 88Y InChI InChI 1.03 "InChI=1S/C13H14N2O/c1-8-11(9(2)16)7-13(15-8)10-5-3-4-6-12(10)14/h3-7,15H,14H2,1-2H3" 88Y InChIKey InChI 1.03 WSWGBAXEVIRMAC-UHFFFAOYSA-N 88Y SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1cc([nH]c1C)c2ccccc2N" 88Y SMILES CACTVS 3.385 "CC(=O)c1cc([nH]c1C)c2ccccc2N" 88Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(cc([nH]1)c2ccccc2N)C(=O)C" 88Y SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(cc([nH]1)c2ccccc2N)C(=O)C" # 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 88Y "SYSTEMATIC NAME" ACDLabs 12.01 "1-[5-(2-aminophenyl)-2-methyl-1H-pyrrol-3-yl]ethan-1-one" 88Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[5-(2-aminophenyl)-2-methyl-1~{H}-pyrrol-3-yl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 88Y "Create component" 2017-01-12 RCSB 88Y "Initial release" 2017-06-14 RCSB #