data_DKR # _chem_comp.id DKR _chem_comp.name "N-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide" _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 2019-08-08 _chem_comp.pdbx_modified_date 2020-07-24 _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 DKR _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 6KKV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 DKR C10 C1 C 0 1 Y N N 19.161 25.241 83.399 1.807 -0.737 -0.001 C10 DKR 1 DKR C13 C2 C 0 1 Y N N 20.266 25.405 80.924 4.224 0.605 0.001 C13 DKR 2 DKR C15 C3 C 0 1 Y N N 18.992 26.317 82.636 2.411 -0.403 1.196 C15 DKR 3 DKR C02 C4 C 0 1 Y N N 20.311 19.741 86.992 -4.098 1.967 0.004 C02 DKR 4 DKR C03 C5 C 0 1 Y N N 19.256 19.947 87.840 -5.017 0.973 0.003 C03 DKR 5 DKR C04 C6 C 0 1 Y N N 18.618 21.053 87.384 -4.332 -0.246 0.001 C04 DKR 6 DKR C05 C7 C 0 1 Y N N 19.299 21.444 86.283 -2.985 0.047 0.001 C05 DKR 7 DKR C06 C8 C 0 1 N N N 19.023 22.641 85.411 -1.886 -0.925 -0.001 C06 DKR 8 DKR C09 C9 C 0 1 N N N 18.531 25.125 84.770 0.489 -1.468 -0.002 C09 DKR 9 DKR C11 C10 C 0 1 Y N N 19.894 24.264 82.892 2.408 -0.394 -1.198 C11 DKR 10 DKR C12 C11 C 0 1 Y N N 20.441 24.331 81.679 3.617 0.276 -1.197 C12 DKR 11 DKR C14 C12 C 0 1 Y N N 19.515 26.404 81.409 3.620 0.268 1.197 C14 DKR 12 DKR C16 C13 C 0 1 N N N 20.917 25.439 79.552 5.542 1.337 0.002 C16 DKR 13 DKR N01 N1 N 0 1 Y N N 20.308 20.643 86.094 -2.859 1.418 -0.002 N01 DKR 14 DKR N07 N2 N 0 1 N N N 18.693 24.009 85.662 -0.608 -0.497 -0.000 N07 DKR 15 DKR O08 O1 O 0 1 N N N 19.072 22.259 84.400 -2.129 -2.118 -0.003 O08 DKR 16 DKR H151 H1 H 0 0 N N N 18.415 27.145 83.019 1.939 -0.667 2.131 H151 DKR 17 DKR H021 H2 H 0 0 N N N 21.031 18.940 87.072 -4.316 3.024 0.005 H021 DKR 18 DKR H031 H3 H 0 0 N N N 18.987 19.349 88.698 -6.090 1.099 0.003 H031 DKR 19 DKR H041 H4 H 0 0 N N N 17.746 21.525 87.812 -4.774 -1.231 0.000 H041 DKR 20 DKR H091 H5 H 0 0 N N N 18.886 26.002 85.331 0.421 -2.092 -0.893 H091 DKR 21 DKR H092 H6 H 0 0 N N N 17.447 25.211 84.603 0.421 -2.095 0.887 H092 DKR 22 DKR H111 H7 H 0 0 N N N 20.056 23.376 83.485 1.934 -0.650 -2.134 H111 DKR 23 DKR H121 H8 H 0 0 N N N 21.030 23.505 81.309 4.089 0.539 -2.132 H121 DKR 24 DKR H141 H9 H 0 0 N N N 19.332 27.282 80.807 4.094 0.524 2.133 H141 DKR 25 DKR H161 H10 H 0 0 N N N 21.922 25.879 79.633 6.358 0.614 0.001 H161 DKR 26 DKR H163 H11 H 0 0 N N N 20.996 24.415 79.158 5.610 1.963 -0.888 H163 DKR 27 DKR H162 H12 H 0 0 N N N 20.304 26.047 78.871 5.610 1.961 0.892 H162 DKR 28 DKR H1 H13 H 0 1 N N N 20.978 20.724 85.356 -2.022 1.909 -0.003 H1 DKR 29 DKR H071 H14 H 0 0 N N N 18.550 24.228 86.627 -0.415 0.453 0.002 H071 DKR 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 DKR C16 C13 SING N N 1 DKR C13 C14 DOUB Y N 2 DKR C13 C12 SING Y N 3 DKR C14 C15 SING Y N 4 DKR C12 C11 DOUB Y N 5 DKR C15 C10 DOUB Y N 6 DKR C11 C10 SING Y N 7 DKR C10 C09 SING N N 8 DKR O08 C06 DOUB N N 9 DKR C09 N07 SING N N 10 DKR C06 N07 SING N N 11 DKR C06 C05 SING N N 12 DKR N01 C05 SING Y N 13 DKR N01 C02 SING Y N 14 DKR C05 C04 DOUB Y N 15 DKR C02 C03 DOUB Y N 16 DKR C04 C03 SING Y N 17 DKR C15 H151 SING N N 18 DKR C02 H021 SING N N 19 DKR C03 H031 SING N N 20 DKR C04 H041 SING N N 21 DKR C09 H091 SING N N 22 DKR C09 H092 SING N N 23 DKR C11 H111 SING N N 24 DKR C12 H121 SING N N 25 DKR C14 H141 SING N N 26 DKR C16 H161 SING N N 27 DKR C16 H163 SING N N 28 DKR C16 H162 SING N N 29 DKR N01 H1 SING N N 30 DKR N07 H071 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 DKR InChI InChI 1.03 "InChI=1S/C13H14N2O/c1-10-4-6-11(7-5-10)9-15-13(16)12-3-2-8-14-12/h2-8,14H,9H2,1H3,(H,15,16)" DKR InChIKey InChI 1.03 QNGNTDZXTCCSEP-UHFFFAOYSA-N DKR SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(CNC(=O)c2[nH]ccc2)cc1" DKR SMILES CACTVS 3.385 "Cc1ccc(CNC(=O)c2[nH]ccc2)cc1" DKR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)CNC(=O)c2ccc[nH]2" DKR SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)CNC(=O)c2ccc[nH]2" # _pdbx_chem_comp_identifier.comp_id DKR _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[(4-methylphenyl)methyl]-1~{H}-pyrrole-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DKR "Create component" 2019-08-08 PDBJ DKR "Initial release" 2020-07-29 RCSB ##