data_1DI # _chem_comp.id 1DI _chem_comp.name "(2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-isoindol-2-yl)propan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 Cl2 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-16 _chem_comp.pdbx_modified_date 2011-07-15 _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 335.228 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1DI _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 3SFH _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 1DI N1 N1 N 0 1 N N N 5.570 13.605 -23.318 0.868 2.164 1.085 N1 1DI 1 1DI C2 C2 C 0 1 N N R 7.017 13.291 -23.300 -0.013 1.116 0.551 C2 1DI 2 1DI C3 C3 C 0 1 N N N 7.553 13.063 -21.831 0.566 0.583 -0.760 C3 1DI 3 1DI C4 C4 C 0 1 Y N N 7.284 14.225 -20.838 1.880 -0.103 -0.487 C4 1DI 4 1DI C5 C5 C 0 1 Y N N 8.298 15.269 -20.697 1.935 -1.481 -0.399 C5 1DI 5 1DI C6 C6 C 0 1 Y N N 8.101 16.373 -19.798 3.140 -2.111 -0.149 C6 1DI 6 1DI C7 C7 C 0 1 Y N N 6.890 16.454 -19.024 4.292 -1.361 0.013 C7 1DI 7 1DI CL8 CL8 CL 0 0 N N N 6.646 17.786 -17.939 5.805 -2.152 0.327 CL8 1DI 8 1DI C9 C9 C 0 1 Y N N 5.876 15.432 -19.143 4.237 0.018 -0.075 C9 1DI 9 1DI C10 C10 C 0 1 Y N N 6.053 14.317 -20.038 3.032 0.647 -0.331 C10 1DI 10 1DI CL11 CL11 CL 0 0 N N N 4.760 13.127 -20.114 2.964 2.378 -0.448 CL11 1DI 11 1DI C12 C12 C 0 1 N N N 7.894 14.355 -24.007 -1.382 1.693 0.299 C12 1DI 12 1DI O13 O13 O 0 1 N N N 7.422 15.490 -23.973 -1.524 2.892 0.184 O13 1DI 13 1DI N14 N14 N 0 1 N N N 9.137 14.128 -24.639 -2.450 0.876 0.199 N14 1DI 14 1DI C15 C15 C 0 1 N N N 9.720 12.759 -24.704 -3.839 1.278 -0.043 C15 1DI 15 1DI C16 C16 C 0 1 Y N N 10.933 13.023 -25.575 -4.680 0.028 -0.075 C16 1DI 16 1DI C17 C17 C 0 1 Y N N 11.882 12.066 -26.089 -6.039 -0.153 -0.268 C17 1DI 17 1DI C18 C18 C 0 1 Y N N 12.979 12.536 -26.913 -6.578 -1.424 -0.252 C18 1DI 18 1DI C19 C19 C 0 1 Y N N 13.117 13.948 -27.215 -5.760 -2.519 -0.042 C19 1DI 19 1DI C20 C20 C 0 1 Y N N 12.156 14.904 -26.692 -4.404 -2.340 0.150 C20 1DI 20 1DI C21 C21 C 0 1 Y N N 11.065 14.418 -25.869 -3.862 -1.065 0.134 C21 1DI 21 1DI C22 C22 C 0 1 N N N 9.954 15.227 -25.219 -2.443 -0.587 0.306 C22 1DI 22 1DI HN1 HN1 H 0 1 N N N 5.270 13.742 -24.262 0.955 2.930 0.435 HN1 1DI 23 1DI HN1A HN1A H 0 0 N N N 5.059 12.847 -22.913 0.542 2.487 1.984 HN1A 1DI 24 1DI H2 H2 H 0 1 N N N 7.106 12.356 -23.872 -0.089 0.303 1.273 H2 1DI 25 1DI H3 H3 H 0 1 N N N 7.058 12.165 -21.433 -0.131 -0.130 -1.202 H3 1DI 26 1DI H3A H3A H 0 1 N N N 8.643 12.925 -21.893 0.725 1.411 -1.451 H3A 1DI 27 1DI H5 H5 H 0 1 N N N 9.208 15.210 -21.276 1.036 -2.066 -0.526 H5 1DI 28 1DI H6 H6 H 0 1 N N N 8.858 17.138 -19.704 3.182 -3.188 -0.081 H6 1DI 29 1DI H9 H9 H 0 1 N N N 4.974 15.505 -18.554 5.136 0.604 0.052 H9 1DI 30 1DI H15 H15 H 0 1 N N N 9.988 12.365 -23.713 -4.179 1.933 0.759 H15 1DI 31 1DI H17 H17 H 0 1 N N N 11.777 11.015 -25.864 -6.678 0.702 -0.431 H17 1DI 32 1DI H18 H18 H 0 1 N N N 13.697 11.831 -27.304 -7.639 -1.564 -0.401 H18 1DI 33 1DI H19 H19 H 0 1 N N N 13.936 14.290 -27.830 -6.181 -3.514 -0.029 H19 1DI 34 1DI H20 H20 H 0 1 N N N 12.252 15.957 -26.912 -3.764 -3.195 0.313 H20 1DI 35 1DI H22 H22 H 0 1 N N N 9.393 15.837 -25.942 -1.810 -1.012 -0.473 H22 1DI 36 1DI H151 H151 H 0 0 N N N 9.031 12.025 -25.148 -3.911 1.797 -1.000 H151 1DI 37 1DI H16 H16 H 0 1 N N N 10.328 15.927 -24.457 -2.072 -0.883 1.288 H16 1DI 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 1DI N1 C2 SING N N 1 1DI N1 HN1 SING N N 2 1DI N1 HN1A SING N N 3 1DI C2 C3 SING N N 4 1DI C2 C12 SING N N 5 1DI C2 H2 SING N N 6 1DI C3 C4 SING N N 7 1DI C3 H3 SING N N 8 1DI C3 H3A SING N N 9 1DI C4 C5 DOUB Y N 10 1DI C4 C10 SING Y N 11 1DI C5 C6 SING Y N 12 1DI C5 H5 SING N N 13 1DI C6 C7 DOUB Y N 14 1DI C6 H6 SING N N 15 1DI C7 CL8 SING N N 16 1DI C7 C9 SING Y N 17 1DI C9 C10 DOUB Y N 18 1DI C9 H9 SING N N 19 1DI C10 CL11 SING N N 20 1DI C12 O13 DOUB N N 21 1DI C12 N14 SING N N 22 1DI N14 C15 SING N N 23 1DI N14 C22 SING N N 24 1DI C15 C16 SING N N 25 1DI C15 H15 SING N N 26 1DI C16 C17 SING Y N 27 1DI C16 C21 DOUB Y N 28 1DI C17 C18 DOUB Y N 29 1DI C17 H17 SING N N 30 1DI C18 C19 SING Y N 31 1DI C18 H18 SING N N 32 1DI C19 C20 DOUB Y N 33 1DI C19 H19 SING N N 34 1DI C20 C21 SING Y N 35 1DI C20 H20 SING N N 36 1DI C21 C22 SING N N 37 1DI C22 H22 SING N N 38 1DI C15 H151 SING N N 39 1DI C22 H16 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 1DI SMILES ACDLabs 12.01 "Clc1ccc(c(Cl)c1)CC(N)C(=O)N3Cc2ccccc2C3" 1DI InChI InChI 1.03 "InChI=1S/C17H16Cl2N2O/c18-14-6-5-11(15(19)8-14)7-16(20)17(22)21-9-12-3-1-2-4-13(12)10-21/h1-6,8,16H,7,9-10,20H2/t16-/m1/s1" 1DI InChIKey InChI 1.03 JFWNERIMAUEHNN-MRXNPFEDSA-N 1DI SMILES_CANONICAL CACTVS 3.370 "N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N2Cc3ccccc3C2" 1DI SMILES CACTVS 3.370 "N[CH](Cc1ccc(Cl)cc1Cl)C(=O)N2Cc3ccccc3C2" 1DI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)CN(C2)C(=O)[C@@H](Cc3ccc(cc3Cl)Cl)N" 1DI SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)CN(C2)C(=O)C(Cc3ccc(cc3Cl)Cl)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 1DI "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-isoindol-2-yl)propan-1-one" 1DI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R)-2-azanyl-3-(2,4-dichlorophenyl)-1-(1,3-dihydroisoindol-2-yl)propan-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1DI "Create component" 2011-06-16 RCSB #