data_1RC # _chem_comp.id 1RC _chem_comp.name "(1R)-2-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-N-ethyl-2,3-dihydro-1H-isoindole-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 Cl N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-22 _chem_comp.pdbx_modified_date 2021-03-13 _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 360.792 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1RC _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 3K98 _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 1RC N1 N1 N 0 1 N N N 16.620 -3.007 50.740 0.516 0.160 -0.493 N1 1RC 1 1RC C4 C4 C 0 1 Y N N 17.494 -2.814 54.395 3.887 -1.475 -0.835 C4 1RC 2 1RC C5 C5 C 0 1 Y N N 17.239 -3.070 53.022 2.575 -1.062 -0.687 C5 1RC 3 1RC C6 C6 C 0 1 Y N N 17.642 -4.293 52.418 1.575 -1.996 -0.497 C6 1RC 4 1RC C7 C7 C 0 1 N N N 17.263 -4.319 50.971 0.256 -1.278 -0.368 C7 1RC 5 1RC C8 C8 C 0 1 N N R 16.550 -2.188 52.011 1.961 0.315 -0.693 C8 1RC 6 1RC C10 C10 C 0 1 Y N N 15.629 -1.280 49.225 -1.831 0.823 -0.342 C10 1RC 7 1RC C13 C13 C 0 1 Y N N 14.559 1.320 48.902 -4.533 0.216 -0.149 C13 1RC 8 1RC C15 C15 C 0 1 Y N N 16.480 -0.195 48.846 -2.760 1.481 -1.160 C15 1RC 9 1RC C17 C17 C 0 1 N N N 12.877 -3.086 52.882 4.434 2.212 1.530 C17 1RC 10 1RC C1 C1 C 0 1 Y N N 18.166 -3.807 55.153 4.199 -2.821 -0.792 C1 1RC 11 1RC C2 C2 C 0 1 Y N N 18.567 -5.032 54.540 3.199 -3.756 -0.600 C2 1RC 12 1RC C3 C3 C 0 1 Y N N 18.303 -5.281 53.163 1.888 -3.343 -0.453 C3 1RC 13 1RC C9 C9 C 0 1 N N N 16.208 -2.644 49.418 -0.398 1.149 -0.440 C9 1RC 14 1RC C11 C11 C 0 1 Y N N 14.244 -1.061 49.431 -2.271 -0.140 0.573 C11 1RC 15 1RC C12 C12 C 0 1 Y N N 13.715 0.236 49.270 -3.611 -0.438 0.665 C12 1RC 16 1RC C14 C14 C 0 1 Y N N 15.945 1.104 48.685 -4.106 1.168 -1.062 C14 1RC 17 1RC O1 O1 O 0 1 N N N 17.821 -0.414 48.643 -2.343 2.420 -2.045 O1 1RC 18 1RC O2 O2 O 0 1 N N N 14.031 2.582 48.756 -5.853 -0.083 -0.051 O2 1RC 19 1RC CL1 CL1 CL 0 0 N N N 12.041 0.463 49.539 -4.156 -1.628 1.806 CL1 1RC 20 1RC O3 O3 O 0 1 N N N 16.319 -3.359 48.422 -0.039 2.310 -0.473 O3 1RC 21 1RC C16 C16 C 0 1 N N N 15.098 -1.960 52.516 2.545 1.140 0.425 C16 1RC 22 1RC N2 N2 N 0 1 N N N 14.275 -3.080 52.453 3.865 1.410 0.443 N2 1RC 23 1RC C18 C18 C 0 1 N N N 11.901 -2.796 51.764 5.940 2.369 1.314 C18 1RC 24 1RC O4 O4 O 0 1 N N N 14.735 -0.864 52.930 1.827 1.560 1.307 O4 1RC 25 1RC H4 H4 H 0 1 N N N 17.184 -1.886 54.851 4.669 -0.745 -0.984 H4 1RC 26 1RC H7 H7 H 0 1 N N N 16.571 -5.146 50.755 -0.187 -1.490 0.605 H7 1RC 27 1RC H7A H7A H 0 1 N N N 18.147 -4.448 50.329 -0.419 -1.601 -1.160 H7A 1RC 28 1RC H8 H8 H 0 1 N N N 16.989 -1.192 51.853 2.151 0.800 -1.650 H8 1RC 29 1RC H17 H17 H 0 1 N N N 12.647 -4.083 53.287 3.964 3.195 1.540 H17 1RC 30 1RC H17A H17A H 0 0 N N N 12.753 -2.313 53.654 4.253 1.713 2.482 H17A 1RC 31 1RC H1 H1 H 0 1 N N N 18.375 -3.635 56.199 5.224 -3.142 -0.908 H1 1RC 32 1RC H2 H2 H 0 1 N N N 19.077 -5.780 55.128 3.442 -4.807 -0.567 H2 1RC 33 1RC H3 H3 H 0 1 N N N 18.605 -6.210 52.702 1.107 -4.074 -0.304 H3 1RC 34 1RC H11 H11 H 0 1 N N N 13.599 -1.881 49.709 -1.559 -0.650 1.205 H11 1RC 35 1RC H14 H14 H 0 1 N N N 16.586 1.925 48.399 -4.824 1.673 -1.691 H14 1RC 36 1RC HO1 HO1 H 0 1 N N N 18.242 0.402 48.398 -2.121 2.068 -2.918 HO1 1RC 37 1RC HO2 HO2 H 0 1 N N N 14.720 3.188 48.510 -6.332 0.458 0.591 HO2 1RC 38 1RC HN2 HN2 H 0 1 N N N 14.662 -3.929 52.094 4.439 1.073 -0.262 HN2 1RC 39 1RC H18 H18 H 0 1 N N N 10.874 -2.817 52.158 6.410 1.385 1.303 H18 1RC 40 1RC H18A H18A H 0 0 N N N 12.112 -1.802 51.342 6.121 2.867 0.361 H18A 1RC 41 1RC H18B H18B H 0 0 N N N 12.007 -3.558 50.978 6.363 2.965 2.122 H18B 1RC 42 # # 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 1RC N1 C7 SING N N 1 1RC N1 C8 SING N N 2 1RC N1 C9 SING N N 3 1RC C4 C5 DOUB Y N 4 1RC C4 C1 SING Y N 5 1RC C5 C6 SING Y N 6 1RC C5 C8 SING N N 7 1RC C6 C7 SING N N 8 1RC C6 C3 DOUB Y N 9 1RC C8 C16 SING N N 10 1RC C10 C15 DOUB Y N 11 1RC C10 C9 SING N N 12 1RC C10 C11 SING Y N 13 1RC C13 C12 SING Y N 14 1RC C13 C14 DOUB Y N 15 1RC C13 O2 SING N N 16 1RC C15 C14 SING Y N 17 1RC C15 O1 SING N N 18 1RC C17 N2 SING N N 19 1RC C17 C18 SING N N 20 1RC C1 C2 DOUB Y N 21 1RC C2 C3 SING Y N 22 1RC C9 O3 DOUB N N 23 1RC C11 C12 DOUB Y N 24 1RC C12 CL1 SING N N 25 1RC C16 N2 SING N N 26 1RC C16 O4 DOUB N N 27 1RC C4 H4 SING N N 28 1RC C7 H7 SING N N 29 1RC C7 H7A SING N N 30 1RC C8 H8 SING N N 31 1RC C17 H17 SING N N 32 1RC C17 H17A SING N N 33 1RC C1 H1 SING N N 34 1RC C2 H2 SING N N 35 1RC C3 H3 SING N N 36 1RC C11 H11 SING N N 37 1RC C14 H14 SING N N 38 1RC O1 HO1 SING N N 39 1RC O2 HO2 SING N N 40 1RC N2 HN2 SING N N 41 1RC C18 H18 SING N N 42 1RC C18 H18A SING N N 43 1RC C18 H18B SING N N 44 # # 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 1RC SMILES ACDLabs 11.02 "Clc1cc(c(O)cc1O)C(=O)N3C(c2ccccc2C3)C(=O)NCC" 1RC SMILES_CANONICAL CACTVS 3.352 "CCNC(=O)[C@@H]1N(Cc2ccccc12)C(=O)c3cc(Cl)c(O)cc3O" 1RC SMILES CACTVS 3.352 "CCNC(=O)[CH]1N(Cc2ccccc12)C(=O)c3cc(Cl)c(O)cc3O" 1RC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCNC(=O)[C@H]1c2ccccc2CN1C(=O)c3cc(c(cc3O)O)Cl" 1RC SMILES "OpenEye OEToolkits" 1.7.0 "CCNC(=O)C1c2ccccc2CN1C(=O)c3cc(c(cc3O)O)Cl" 1RC InChI InChI 1.03 "InChI=1S/C18H17ClN2O4/c1-2-20-17(24)16-11-6-4-3-5-10(11)9-21(16)18(25)12-7-13(19)15(23)8-14(12)22/h3-8,16,22-23H,2,9H2,1H3,(H,20,24)/t16-/m1/s1" 1RC InChIKey InChI 1.03 QITRQXXSCAOQLZ-MRXNPFEDSA-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 1RC "SYSTEMATIC NAME" ACDLabs 11.02 "(1R)-2-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-N-ethyl-2,3-dihydro-1H-isoindole-1-carboxamide" 1RC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(1R)-2-(5-chloro-2,4-dihydroxy-phenyl)carbonyl-N-ethyl-1,3-dihydroisoindole-1-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 1RC "Create component" 2009-10-22 RCSB 1RC "Modify aromatic_flag" 2011-06-04 RCSB 1RC "Modify descriptor" 2011-06-04 RCSB 1RC "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1RC _pdbx_chem_comp_synonyms.name "(1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##