data_871 # _chem_comp.id 871 _chem_comp.name "2-(5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylphenyl)acetonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "[4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)phenyl]acetonitrile" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-10 _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 320.385 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 871 _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 5UCH _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 871 C23 C1 C 0 1 Y N N 26.680 100.521 60.892 3.316 -0.717 -0.275 C23 871 1 871 C17 C2 C 0 1 N N N 28.118 99.896 59.117 3.107 1.439 0.638 C17 871 2 871 C20 C3 C 0 1 Y N N 28.654 100.987 62.829 6.075 -0.884 -0.169 C20 871 3 871 C12 C4 C 0 1 N N N 19.862 100.335 56.640 -5.407 -0.427 -0.040 C12 871 4 871 C14 C5 C 0 1 N N N 26.518 100.012 57.202 0.605 1.673 0.574 C14 871 5 871 C11 C6 C 0 1 N N N 20.876 100.414 55.506 -4.442 -0.493 -1.149 C11 871 6 871 C18 C7 C 0 1 Y N N 27.993 100.344 60.571 4.052 0.338 0.226 C18 871 7 871 C19 C8 C 0 1 Y N N 29.020 100.554 61.505 5.432 0.255 0.278 C19 871 8 871 C21 C9 C 0 1 Y N N 27.345 101.175 63.160 5.338 -1.941 -0.670 C21 871 9 871 N13 N1 N 0 1 N N N 19.100 100.262 57.479 -6.152 -0.377 0.817 N13 871 10 871 C01 C10 C 0 1 N N N 22.018 97.193 58.035 -1.522 -3.074 -0.426 C01 871 11 871 C02 C11 C 0 1 N N N 21.926 97.874 56.624 -2.556 -2.170 0.247 C02 871 12 871 C03 C12 C 0 1 N N N 22.182 96.863 55.484 -2.545 -2.418 1.757 C03 871 13 871 C04 C13 C 0 1 Y N N 22.872 99.080 56.513 -2.217 -0.728 -0.028 C04 871 14 871 C05 C14 C 0 1 Y N N 24.201 98.984 56.907 -1.006 -0.217 0.387 C05 871 15 871 C06 C15 C 0 1 Y N N 25.047 100.128 56.765 -0.690 1.120 0.132 C06 871 16 871 C07 C16 C 0 1 Y N N 24.559 101.367 56.242 -1.610 1.933 -0.544 C07 871 17 871 O08 O1 O 0 1 N N N 25.473 102.489 56.134 -1.314 3.232 -0.797 O08 871 18 871 C09 C17 C 0 1 Y N N 23.234 101.457 55.852 -2.824 1.402 -0.954 C09 871 19 871 C10 C18 C 0 1 Y N N 22.380 100.322 55.970 -3.121 0.078 -0.701 C10 871 20 871 O15 O2 O 0 1 N N N 27.428 99.864 56.423 0.645 2.750 1.137 O15 871 21 871 N16 N2 N 0 1 N N N 26.797 100.035 58.589 1.742 0.985 0.352 N16 871 22 871 C22 C19 C 0 1 Y N N 26.326 100.956 62.224 3.960 -1.858 -0.723 C22 871 23 871 C24 C20 C 0 1 N N N 25.800 100.200 59.650 1.852 -0.360 -0.221 C24 871 24 871 H1 H1 H 0 1 N N N 28.453 98.850 59.059 3.216 1.640 1.703 H1 871 25 871 H2 H2 H 0 1 N N N 28.825 100.538 58.571 3.322 2.343 0.067 H2 871 26 871 H3 H3 H 0 1 N N N 29.423 101.164 63.566 7.152 -0.948 -0.127 H3 871 27 871 H4 H4 H 0 1 N N N 20.735 101.372 54.984 -4.306 -1.531 -1.452 H4 871 28 871 H5 H5 H 0 1 N N N 20.679 99.585 54.810 -4.820 0.085 -1.993 H5 871 29 871 H6 H6 H 0 1 N N N 30.054 100.395 61.238 6.008 1.080 0.669 H6 871 30 871 H7 H7 H 0 1 N N N 27.090 101.498 64.159 5.839 -2.831 -1.020 H7 871 31 871 H8 H8 H 0 1 N N N 21.830 97.943 58.818 -1.767 -4.117 -0.227 H8 871 32 871 H9 H9 H 0 1 N N N 21.266 96.393 58.106 -1.529 -2.898 -1.501 H9 871 33 871 H10 H10 H 0 1 N N N 23.022 96.765 58.171 -0.531 -2.852 -0.028 H10 871 34 871 H11 H11 H 0 1 N N N 20.898 98.247 56.510 -3.546 -2.392 -0.150 H11 871 35 871 H12 H12 H 0 1 N N N 21.493 96.011 55.587 -1.555 -2.195 2.154 H12 871 36 871 H13 H13 H 0 1 N N N 22.015 97.354 54.514 -3.282 -1.773 2.236 H13 871 37 871 H14 H14 H 0 1 N N N 23.220 96.503 55.539 -2.791 -3.461 1.956 H14 871 38 871 H15 H15 H 0 1 N N N 24.588 98.061 57.313 -0.302 -0.849 0.908 H15 871 39 871 H16 H16 H 0 1 N N N 26.331 102.231 56.450 -0.866 3.376 -1.642 H16 871 40 871 H17 H17 H 0 1 N N N 22.848 102.386 55.459 -3.534 2.023 -1.479 H17 871 41 871 H18 H18 H 0 1 N N N 25.292 101.110 62.494 3.385 -2.684 -1.114 H18 871 42 871 H19 H19 H 0 1 N N N 25.113 101.029 59.425 1.430 -0.368 -1.226 H19 871 43 871 H20 H20 H 0 1 N N N 25.223 99.276 59.800 1.323 -1.074 0.409 H20 871 44 # # 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 871 C03 C02 SING N N 1 871 C11 C10 SING N N 2 871 C11 C12 SING N N 3 871 C09 C10 DOUB Y N 4 871 C09 C07 SING Y N 5 871 C10 C04 SING Y N 6 871 O08 C07 SING N N 7 871 C07 C06 DOUB Y N 8 871 O15 C14 DOUB N N 9 871 C04 C02 SING N N 10 871 C04 C05 DOUB Y N 11 871 C02 C01 SING N N 12 871 C12 N13 TRIP N N 13 871 C06 C05 SING Y N 14 871 C06 C14 SING N N 15 871 C14 N16 SING N N 16 871 N16 C17 SING N N 17 871 N16 C24 SING N N 18 871 C17 C18 SING N N 19 871 C24 C23 SING N N 20 871 C18 C23 DOUB Y N 21 871 C18 C19 SING Y N 22 871 C23 C22 SING Y N 23 871 C19 C20 DOUB Y N 24 871 C22 C21 DOUB Y N 25 871 C20 C21 SING Y N 26 871 C17 H1 SING N N 27 871 C17 H2 SING N N 28 871 C20 H3 SING N N 29 871 C11 H4 SING N N 30 871 C11 H5 SING N N 31 871 C19 H6 SING N N 32 871 C21 H7 SING N N 33 871 C01 H8 SING N N 34 871 C01 H9 SING N N 35 871 C01 H10 SING N N 36 871 C02 H11 SING N N 37 871 C03 H12 SING N N 38 871 C03 H13 SING N N 39 871 C03 H14 SING N N 40 871 C05 H15 SING N N 41 871 O08 H16 SING N N 42 871 C09 H17 SING N N 43 871 C22 H18 SING N N 44 871 C24 H19 SING N N 45 871 C24 H20 SING N N 46 # # 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 871 SMILES ACDLabs 12.01 "c13ccccc1CN(C(c2cc(C(C)C)c(CC#N)cc2O)=O)C3" 871 InChI InChI 1.03 "InChI=1S/C20H20N2O2/c1-13(2)17-10-18(19(23)9-14(17)7-8-21)20(24)22-11-15-5-3-4-6-16(15)12-22/h3-6,9-10,13,23H,7,11-12H2,1-2H3" 871 InChIKey InChI 1.03 BZEHHGZKLNMDRW-UHFFFAOYSA-N 871 SMILES_CANONICAL CACTVS 3.385 "CC(C)c1cc(c(O)cc1CC#N)C(=O)N2Cc3ccccc3C2" 871 SMILES CACTVS 3.385 "CC(C)c1cc(c(O)cc1CC#N)C(=O)N2Cc3ccccc3C2" 871 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1cc(c(cc1CC#N)O)C(=O)N2Cc3ccccc3C2" 871 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1cc(c(cc1CC#N)O)C(=O)N2Cc3ccccc3C2" # # 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 871 "SYSTEMATIC NAME" ACDLabs 12.01 "[4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)phenyl]acetonitrile" 871 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[4-(1,3-dihydroisoindol-2-ylcarbonyl)-5-oxidanyl-2-propan-2-yl-phenyl]ethanenitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 871 "Create component" 2017-01-10 RCSB 871 "Modify name" 2017-06-21 RCSB 871 "Initial release" 2018-01-10 RCSB 871 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 871 _pdbx_chem_comp_synonyms.name "[4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)phenyl]acetonitrile" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##