data_R5G # _chem_comp.id R5G _chem_comp.name "N-hydroxy-1-{[4-(hydroxycarbamoyl)phenyl]methyl}-1H-indole-6-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-30 _chem_comp.pdbx_modified_date 2020-05-08 _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 325.319 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R5G _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 6VNQ _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 R5G C10 C1 C 0 1 Y N N 27.288 42.518 35.636 -0.650 3.399 -0.118 C10 R5G 1 R5G C13 C2 C 0 1 Y N N 28.606 40.888 36.434 -1.720 1.442 0.142 C13 R5G 2 R5G C15 C3 C 0 1 Y N N 30.308 39.706 37.686 -3.274 -0.365 -0.170 C15 R5G 3 R5G C20 C4 C 0 1 Y N N 30.656 40.915 38.294 -3.887 0.336 -1.219 C20 R5G 4 R5G C21 C5 C 0 1 Y N N 30.000 42.095 37.988 -3.424 1.561 -1.592 C21 R5G 5 R5G C22 C6 C 0 1 Y N N 24.668 40.744 33.312 2.504 1.693 0.739 C22 R5G 6 R5G C03 C7 C 0 1 N N N 20.933 40.370 33.889 4.573 -1.262 -0.307 C03 R5G 7 R5G C04 C8 C 0 1 Y N N 22.397 40.399 34.118 3.451 -0.450 0.212 C04 R5G 8 R5G C05 C9 C 0 1 Y N N 22.993 40.007 35.317 2.285 -1.071 0.662 C05 R5G 9 R5G C06 C10 C 0 1 Y N N 24.381 40.004 35.494 1.245 -0.308 1.150 C06 R5G 10 R5G C07 C11 C 0 1 Y N N 25.275 40.381 34.501 1.351 1.071 1.183 C07 R5G 11 R5G C08 C12 C 0 1 N N N 26.798 40.356 34.649 0.206 1.899 1.706 C08 R5G 12 R5G C11 C13 C 0 1 Y N N 28.141 43.125 36.551 -1.613 3.395 -1.056 C11 R5G 13 R5G C12 C14 C 0 1 Y N N 28.974 42.081 37.055 -2.338 2.132 -0.920 C12 R5G 14 R5G C14 C15 C 0 1 Y N N 29.291 39.720 36.766 -2.194 0.193 0.512 C14 R5G 15 R5G C16 C16 C 0 1 N N N 31.015 38.433 38.023 -3.785 -1.692 0.224 C16 R5G 16 R5G C23 C17 C 0 1 Y N N 23.292 40.751 33.132 3.554 0.941 0.254 C23 R5G 17 R5G N02 N1 N 0 1 N N N 20.119 39.360 34.458 5.697 -0.659 -0.741 N02 R5G 18 R5G N09 N2 N 0 1 Y N N 27.555 41.167 35.564 -0.695 2.240 0.603 N09 R5G 19 R5G N17 N3 N 0 1 N N N 31.456 37.570 36.982 -4.839 -2.227 -0.424 N17 R5G 20 R5G O01 O1 O 0 1 N N N 18.794 39.356 34.185 6.771 -1.437 -1.237 O01 R5G 21 R5G O18 O2 O 0 1 N N N 32.081 36.432 37.372 -5.329 -3.501 -0.045 O18 R5G 22 R5G O19 O3 O 0 1 N N N 31.205 38.114 39.199 -3.256 -2.302 1.133 O19 R5G 23 R5G O24 O4 O 0 1 N N N 20.402 41.182 33.115 4.480 -2.474 -0.341 O24 R5G 24 R5G H1 H1 H 0 1 N N N 26.527 43.030 35.065 0.058 4.200 0.040 H1 R5G 25 R5G H2 H2 H 0 1 N N N 31.456 40.929 39.020 -4.730 -0.099 -1.734 H2 R5G 26 R5G H3 H3 H 0 1 N N N 30.285 43.018 38.471 -3.895 2.092 -2.407 H3 R5G 27 R5G H4 H4 H 0 1 N N N 25.296 41.036 32.483 2.581 2.770 0.768 H4 R5G 28 R5G H5 H5 H 0 1 N N N 22.362 39.695 36.136 2.199 -2.148 0.632 H5 R5G 29 R5G H6 H6 H 0 1 N N N 24.776 39.693 36.450 0.342 -0.787 1.498 H6 R5G 30 R5G H7 H7 H 0 1 N N N 27.050 39.316 34.903 -0.340 1.330 2.459 H7 R5G 31 R5G H8 H8 H 0 1 N N N 27.193 40.596 33.651 0.594 2.814 2.154 H8 R5G 32 R5G H9 H9 H 0 1 N N N 28.168 44.170 36.824 -1.814 4.177 -1.773 H9 R5G 33 R5G H10 H10 H 0 1 N N N 29.011 38.796 36.283 -1.730 -0.345 1.324 H10 R5G 34 R5G H11 H11 H 0 1 N N N 22.903 41.048 32.169 4.454 1.428 -0.093 H11 R5G 35 R5G H12 H12 H 0 1 N N N 20.517 38.661 35.052 5.771 0.307 -0.713 H12 R5G 36 R5G H13 H13 H 0 1 N N N 31.313 37.790 36.017 -5.261 -1.741 -1.149 H13 R5G 37 R5G H14 H14 H 0 1 N N N 18.590 40.070 33.593 7.534 -0.917 -1.525 H14 R5G 38 R5G H15 H15 H 0 1 N N N 32.118 36.399 38.321 -6.086 -3.801 -0.567 H15 R5G 39 # # 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 R5G O24 C03 DOUB N N 1 R5G C23 C22 DOUB Y N 2 R5G C23 C04 SING Y N 3 R5G C22 C07 SING Y N 4 R5G C03 C04 SING N N 5 R5G C03 N02 SING N N 6 R5G C04 C05 DOUB Y N 7 R5G O01 N02 SING N N 8 R5G C07 C08 SING N N 9 R5G C07 C06 DOUB Y N 10 R5G C08 N09 SING N N 11 R5G C05 C06 SING Y N 12 R5G N09 C10 SING Y N 13 R5G N09 C13 SING Y N 14 R5G C10 C11 DOUB Y N 15 R5G C13 C14 DOUB Y N 16 R5G C13 C12 SING Y N 17 R5G C11 C12 SING Y N 18 R5G C14 C15 SING Y N 19 R5G N17 O18 SING N N 20 R5G N17 C16 SING N N 21 R5G C12 C21 DOUB Y N 22 R5G C15 C16 SING N N 23 R5G C15 C20 DOUB Y N 24 R5G C21 C20 SING Y N 25 R5G C16 O19 DOUB N N 26 R5G C10 H1 SING N N 27 R5G C20 H2 SING N N 28 R5G C21 H3 SING N N 29 R5G C22 H4 SING N N 30 R5G C05 H5 SING N N 31 R5G C06 H6 SING N N 32 R5G C08 H7 SING N N 33 R5G C08 H8 SING N N 34 R5G C11 H9 SING N N 35 R5G C14 H10 SING N N 36 R5G C23 H11 SING N N 37 R5G N02 H12 SING N N 38 R5G N17 H13 SING N N 39 R5G O01 H14 SING N N 40 R5G O18 H15 SING N N 41 # # 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 R5G SMILES ACDLabs 12.01 "c2cc1c(cc(C(=O)NO)cc1)n2Cc3ccc(C(NO)=O)cc3" R5G InChI InChI 1.03 "InChI=1S/C17H15N3O4/c21-16(18-23)13-3-1-11(2-4-13)10-20-8-7-12-5-6-14(9-15(12)20)17(22)19-24/h1-9,23-24H,10H2,(H,18,21)(H,19,22)" R5G InChIKey InChI 1.03 IRJZGNPPEWBPKI-UHFFFAOYSA-N R5G SMILES_CANONICAL CACTVS 3.385 "ONC(=O)c1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1" R5G SMILES CACTVS 3.385 "ONC(=O)c1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1" R5G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cn2ccc3c2cc(cc3)C(=O)NO)C(=O)NO" R5G SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cn2ccc3c2cc(cc3)C(=O)NO)C(=O)NO" # # 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 R5G "SYSTEMATIC NAME" ACDLabs 12.01 "N-hydroxy-1-{[4-(hydroxycarbamoyl)phenyl]methyl}-1H-indole-6-carboxamide" R5G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-oxidanyl-1-[[4-(oxidanylcarbamoyl)phenyl]methyl]indole-6-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 R5G "Create component" 2020-01-30 RCSB R5G "Initial release" 2020-05-13 RCSB ##