data_YU7 # _chem_comp.id YU7 _chem_comp.name "1-[(2-chlorophenyl)methyl]-N-hydroxy-4-phenyl-1H-pyrrole-3-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-27 _chem_comp.pdbx_modified_date 2014-09-05 _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 326.777 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YU7 _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 4BBP _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 YU7 CL CL CL 0 0 N N N 49.964 -13.822 -8.303 -2.816 -2.297 0.394 CL YU7 1 YU7 C10 C10 C 0 1 Y N N 48.269 -13.823 -8.906 -3.476 -0.796 -0.176 C10 YU7 2 YU7 C9 C9 C 0 1 Y N N 48.035 -13.947 -10.281 -4.353 -0.788 -1.246 C9 YU7 3 YU7 C8 C8 C 0 1 Y N N 46.730 -13.950 -10.767 -4.878 0.407 -1.699 C8 YU7 4 YU7 C7 C7 C 0 1 Y N N 45.660 -13.827 -9.877 -4.527 1.595 -1.084 C7 YU7 5 YU7 C6 C6 C 0 1 Y N N 45.893 -13.707 -8.505 -3.650 1.587 -0.015 C6 YU7 6 YU7 C5 C5 C 0 1 Y N N 47.203 -13.711 -8.010 -3.129 0.391 0.443 C5 YU7 7 YU7 C4 C4 C 0 1 N N N 47.487 -13.569 -6.519 -2.179 0.382 1.613 C4 YU7 8 YU7 N2 N2 N 0 1 Y N N 46.547 -14.281 -5.638 -0.799 0.400 1.121 N2 YU7 9 YU7 C3 C3 C 0 1 Y N N 46.020 -13.759 -4.526 -0.085 1.516 0.879 C3 YU7 10 YU7 C11 C11 C 0 1 Y N N 46.085 -15.538 -5.784 -0.058 -0.711 0.850 C11 YU7 11 YU7 C12 C12 C 0 1 Y N N 45.219 -15.858 -4.742 1.167 -0.320 0.416 C12 YU7 12 YU7 C2 C2 C 0 1 Y N N 45.201 -14.715 -3.951 1.155 1.154 0.433 C2 YU7 13 YU7 C1 C1 C 0 1 N N N 44.375 -14.605 -2.715 2.255 2.053 0.051 C1 YU7 14 YU7 N1 N1 N 0 1 N N N 43.269 -13.864 -2.839 2.091 3.388 0.125 N1 YU7 15 YU7 O2 O2 O 0 1 N N N 42.623 -13.270 -1.758 3.150 4.253 -0.243 O2 YU7 16 YU7 O1 O1 O 0 1 N N N 44.717 -15.177 -1.675 3.313 1.590 -0.332 O1 YU7 17 YU7 C13 C13 C 0 1 Y N N 44.534 -17.076 -4.556 2.291 -1.198 0.010 C13 YU7 18 YU7 C18 C18 C 0 1 Y N N 43.682 -17.289 -3.465 2.698 -2.242 0.838 C18 YU7 19 YU7 C17 C17 C 0 1 Y N N 43.006 -18.495 -3.284 3.744 -3.056 0.455 C17 YU7 20 YU7 C16 C16 C 0 1 Y N N 43.175 -19.522 -4.210 4.390 -2.837 -0.749 C16 YU7 21 YU7 C15 C15 C 0 1 Y N N 44.015 -19.323 -5.306 3.991 -1.802 -1.575 C15 YU7 22 YU7 C14 C14 C 0 1 Y N N 44.692 -18.114 -5.478 2.942 -0.985 -1.205 C14 YU7 23 YU7 H9 H9 H 0 1 N N N 48.866 -14.040 -10.964 -4.627 -1.715 -1.727 H9 YU7 24 YU7 H8 H8 H 0 1 N N N 46.546 -14.047 -11.827 -5.563 0.414 -2.534 H8 YU7 25 YU7 H7 H7 H 0 1 N N N 44.647 -13.825 -10.252 -4.937 2.529 -1.438 H7 YU7 26 YU7 H6 H6 H 0 1 N N N 45.060 -13.611 -7.824 -3.376 2.515 0.465 H6 YU7 27 YU7 H41C H41C H 0 0 N N N 48.498 -13.957 -6.325 -2.355 1.263 2.231 H41C YU7 28 YU7 H42C H42C H 0 0 N N N 47.450 -12.499 -6.265 -2.342 -0.517 2.207 H42C YU7 29 YU7 H3 H3 H 0 1 N N N 46.201 -12.765 -4.143 -0.434 2.529 1.014 H3 YU7 30 YU7 H11 H11 H 0 1 N N N 46.349 -16.202 -6.594 -0.390 -1.732 0.962 H11 YU7 31 YU7 H1 H1 H 0 1 N N N 42.887 -13.730 -3.753 1.247 3.757 0.430 H1 YU7 32 YU7 H18 H18 H 0 1 N N N 43.545 -16.497 -2.744 2.195 -2.414 1.779 H18 YU7 33 YU7 H14 H14 H 0 1 N N N 45.342 -17.980 -6.330 2.628 -0.180 -1.853 H14 YU7 34 YU7 H17 H17 H 0 1 N N N 42.356 -18.632 -2.432 4.060 -3.866 1.096 H17 YU7 35 YU7 H16 H16 H 0 1 N N N 42.661 -20.463 -4.081 5.209 -3.476 -1.044 H16 YU7 36 YU7 H15 H15 H 0 1 N N N 44.143 -20.114 -6.030 4.498 -1.635 -2.514 H15 YU7 37 YU7 H2 H2 H 0 1 N N N 42.991 -13.601 -0.947 2.938 5.193 -0.156 H2 YU7 38 # 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 YU7 CL C10 SING N N 1 YU7 C10 C9 SING Y N 2 YU7 C10 C5 DOUB Y N 3 YU7 C9 C8 DOUB Y N 4 YU7 C8 C7 SING Y N 5 YU7 C7 C6 DOUB Y N 6 YU7 C6 C5 SING Y N 7 YU7 C5 C4 SING N N 8 YU7 C4 N2 SING N N 9 YU7 N2 C3 SING Y N 10 YU7 N2 C11 SING Y N 11 YU7 C3 C2 DOUB Y N 12 YU7 C11 C12 DOUB Y N 13 YU7 C12 C2 SING Y N 14 YU7 C12 C13 SING N N 15 YU7 C2 C1 SING N N 16 YU7 C1 N1 SING N N 17 YU7 C1 O1 DOUB N N 18 YU7 N1 O2 SING N N 19 YU7 C13 C18 SING Y N 20 YU7 C13 C14 DOUB Y N 21 YU7 C18 C17 DOUB Y N 22 YU7 C17 C16 SING Y N 23 YU7 C16 C15 DOUB Y N 24 YU7 C15 C14 SING Y N 25 YU7 O2 H2 SING N N 26 YU7 C9 H9 SING N N 27 YU7 C8 H8 SING N N 28 YU7 C7 H7 SING N N 29 YU7 C6 H6 SING N N 30 YU7 C4 H41C SING N N 31 YU7 C4 H42C SING N N 32 YU7 C3 H3 SING N N 33 YU7 C11 H11 SING N N 34 YU7 N1 H1 SING N N 35 YU7 C18 H18 SING N N 36 YU7 C14 H14 SING N N 37 YU7 C17 H17 SING N N 38 YU7 C16 H16 SING N N 39 YU7 C15 H15 SING N N 40 # 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 YU7 SMILES ACDLabs 12.01 "Clc1ccccc1Cn2cc(c(c2)C(=O)NO)c3ccccc3" YU7 InChI InChI 1.03 "InChI=1S/C18H15ClN2O2/c19-17-9-5-4-8-14(17)10-21-11-15(13-6-2-1-3-7-13)16(12-21)18(22)20-23/h1-9,11-12,23H,10H2,(H,20,22)" YU7 InChIKey InChI 1.03 SFMZKKRSVVMNSR-UHFFFAOYSA-N YU7 SMILES_CANONICAL CACTVS 3.385 "ONC(=O)c1cn(Cc2ccccc2Cl)cc1c3ccccc3" YU7 SMILES CACTVS 3.385 "ONC(=O)c1cn(Cc2ccccc2Cl)cc1c3ccccc3" YU7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2cn(cc2C(=O)NO)Cc3ccccc3Cl" YU7 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2cn(cc2C(=O)NO)Cc3ccccc3Cl" # 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 YU7 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2-chlorobenzyl)-N-hydroxy-4-phenyl-1H-pyrrole-3-carboxamide" YU7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[(2-chlorophenyl)methyl]-N-oxidanyl-4-phenyl-pyrrole-3-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 YU7 "Create component" 2012-09-27 EBI YU7 "Modify name" 2012-11-07 EBI YU7 "Initial release" 2013-10-16 RCSB YU7 "Modify descriptor" 2014-09-05 RCSB #