data_2O7 # _chem_comp.id 2O7 _chem_comp.name "7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H15 Cl2 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(7aS)-7a-(4-cyanobenzyl)-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbonitrile" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-16 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 408.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2O7 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 2O7 C1 C1 C 0 1 N N S 2.656 22.397 -5.069 0.639 3.257 0.533 C1 2O7 1 2O7 C3 C3 C 0 1 N N N 2.416 24.661 -4.106 -0.391 1.378 1.661 C3 2O7 2 2O7 C9 C9 C 0 1 N N N 1.720 22.290 -3.833 0.869 1.999 -0.312 C9 2O7 3 2O7 C12 C12 C 0 1 N N N 4.611 23.663 -4.787 0.966 3.126 2.870 C12 2O7 4 2O7 C13 C13 C 0 1 N N N 5.019 22.244 -5.024 2.003 4.045 2.315 C13 2O7 5 2O7 C14 C14 C 0 1 N N N 3.885 21.492 -5.160 1.843 4.041 0.976 C14 2O7 6 2O7 C15 C15 C 0 1 N N N 3.738 20.063 -5.434 2.701 4.711 0.064 C15 2O7 7 2O7 C20 C20 C 0 1 Y N N 8.265 20.194 -4.732 5.219 4.642 4.177 C20 2O7 8 2O7 C21 C21 C 0 1 Y N N 9.211 21.066 -5.266 5.031 5.946 4.635 C21 2O7 9 2O7 C24 C24 C 0 1 Y N N 7.421 22.722 -5.597 2.861 6.006 3.574 C24 2O7 10 2O7 O28 O28 O 0 1 N N N 5.310 24.661 -4.619 0.882 2.788 4.039 O28 2O7 11 2O7 C32 C32 C 0 1 Y N N 2.569 22.808 -7.632 -0.915 5.176 0.965 C32 2O7 12 2O7 C33 C33 C 0 1 Y N N 2.974 21.781 -8.512 -1.979 4.864 1.803 C33 2O7 13 2O7 C35 C35 C 0 1 Y N N 3.793 22.065 -9.615 -2.413 5.798 2.744 C35 2O7 14 2O7 N2 N2 N 0 1 N N N 3.276 23.680 -4.763 0.221 2.687 1.791 N2 2O7 15 2O7 C6 C6 C 0 1 N N N 1.350 23.753 -3.460 -0.241 1.053 0.173 C6 2O7 16 2O7 N16 N16 N 0 1 N N N 3.688 18.930 -5.650 3.402 5.258 -0.682 N16 2O7 17 2O7 C17 C17 C 0 1 Y N N 6.469 21.829 -5.071 3.043 4.698 3.111 C17 2O7 18 2O7 C18 C18 C 0 1 Y N N 6.922 20.568 -4.608 4.228 4.020 3.418 C18 2O7 19 2O7 C23 C23 C 0 1 Y N N 8.759 22.325 -5.668 3.852 6.628 4.333 C23 2O7 20 2O7 CL26 CL26 CL 0 0 N N N 9.929 23.420 -6.260 3.620 8.237 4.899 CL26 2O7 21 2O7 CL27 CL27 CL 0 0 N N N 8.764 18.638 -4.265 6.674 3.801 4.549 CL27 2O7 22 2O7 C29 C29 C 0 1 N N N 1.805 22.482 -6.370 -0.447 4.171 -0.047 C29 2O7 23 2O7 C37 C37 C 0 1 Y N N 4.186 23.385 -9.854 -1.780 7.037 2.840 C37 2O7 24 2O7 C38 C38 C 0 1 Y N N 3.750 24.431 -9.032 -0.713 7.343 1.994 C38 2O7 25 2O7 C40 C40 C 0 1 Y N N 2.931 24.132 -7.935 -0.279 6.409 1.054 C40 2O7 26 2O7 C42 C42 C 0 1 N N N 5.029 23.692 -10.963 -2.225 7.994 3.803 C42 2O7 27 2O7 N43 N43 N 0 1 N N N 5.680 23.947 -11.888 -2.587 8.772 4.586 N43 2O7 28 2O7 H31 1H3 H 0 1 N N N 2.961 25.258 -3.360 -1.438 1.430 1.973 H31 2O7 29 2O7 H32 2H3 H 0 1 N N N 2.002 25.418 -4.789 0.144 0.663 2.294 H32 2O7 30 2O7 H91 1H9 H 0 1 N N N 0.818 21.709 -4.076 1.847 1.549 -0.097 H91 2O7 31 2O7 H92 2H9 H 0 1 N N N 2.211 21.771 -2.997 0.813 2.187 -1.389 H92 2O7 32 2O7 H21 H21 H 0 1 N N N 10.248 20.781 -5.365 5.804 6.432 5.227 H21 2O7 33 2O7 H24 H24 H 0 1 N N N 7.122 23.701 -5.941 1.942 6.539 3.339 H24 2O7 34 2O7 H33 H33 H 0 1 N N N 2.650 20.766 -8.334 -2.477 3.900 1.736 H33 2O7 35 2O7 H35 H35 H 0 1 N N N 4.117 21.272 -10.273 -3.246 5.545 3.395 H35 2O7 36 2O7 H61 1H6 H 0 1 N N N 1.349 23.881 -2.367 -1.177 1.279 -0.352 H61 2O7 37 2O7 H62 2H6 H 0 1 N N N 0.343 24.009 -3.822 -0.005 -0.001 -0.003 H62 2O7 38 2O7 H18 H18 H 0 1 N N N 6.220 19.885 -4.153 4.375 3.002 3.061 H18 2O7 39 2O7 H291 1H29 H 0 0 N N N 1.057 23.275 -6.223 -1.285 3.558 -0.387 H291 2O7 40 2O7 H292 2H29 H 0 0 N N N 1.382 21.478 -6.522 -0.053 4.678 -0.931 H292 2O7 41 2O7 H38 H38 H 0 1 N N N 4.040 25.450 -9.240 -0.210 8.305 2.057 H38 2O7 42 2O7 H40 H40 H 0 1 N N N 2.571 24.935 -7.310 0.553 6.655 0.399 H40 2O7 43 # # 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 2O7 N43 C42 TRIP N N 1 2O7 C42 C37 SING N N 2 2O7 C37 C35 DOUB Y N 3 2O7 C37 C38 SING Y N 4 2O7 C35 C33 SING Y N 5 2O7 C38 C40 DOUB Y N 6 2O7 C33 C32 DOUB Y N 7 2O7 C40 C32 SING Y N 8 2O7 C32 C29 SING N N 9 2O7 C29 C1 SING N N 10 2O7 CL26 C23 SING N N 11 2O7 C23 C24 DOUB Y N 12 2O7 C23 C21 SING Y N 13 2O7 N16 C15 TRIP N N 14 2O7 C24 C17 SING Y N 15 2O7 C15 C14 SING N N 16 2O7 C21 C20 DOUB Y N 17 2O7 C14 C1 SING N N 18 2O7 C14 C13 DOUB N N 19 2O7 C17 C13 SING N N 20 2O7 C17 C18 DOUB Y N 21 2O7 C1 N2 SING N N 22 2O7 C1 C9 SING N N 23 2O7 C13 C12 SING N N 24 2O7 C12 N2 SING N N 25 2O7 C12 O28 DOUB N N 26 2O7 N2 C3 SING N N 27 2O7 C20 C18 SING Y N 28 2O7 C20 CL27 SING N N 29 2O7 C3 C6 SING N N 30 2O7 C9 C6 SING N N 31 2O7 C3 H31 SING N N 32 2O7 C3 H32 SING N N 33 2O7 C9 H91 SING N N 34 2O7 C9 H92 SING N N 35 2O7 C21 H21 SING N N 36 2O7 C24 H24 SING N N 37 2O7 C33 H33 SING N N 38 2O7 C35 H35 SING N N 39 2O7 C6 H61 SING N N 40 2O7 C6 H62 SING N N 41 2O7 C18 H18 SING N N 42 2O7 C29 H291 SING N N 43 2O7 C29 H292 SING N N 44 2O7 C38 H38 SING N N 45 2O7 C40 H40 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 2O7 SMILES ACDLabs 10.04 "Clc4cc(C=1C(=O)N3C(C=1C#N)(Cc2ccc(C#N)cc2)CCC3)cc(Cl)c4" 2O7 SMILES_CANONICAL CACTVS 3.341 "Clc1cc(Cl)cc(c1)C2=C(C#N)[C@]3(CCCN3C2=O)Cc4ccc(cc4)C#N" 2O7 SMILES CACTVS 3.341 "Clc1cc(Cl)cc(c1)C2=C(C#N)[C]3(CCCN3C2=O)Cc4ccc(cc4)C#N" 2O7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C[C@]23CCCN2C(=O)C(=C3C#N)c4cc(cc(c4)Cl)Cl)C#N" 2O7 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC23CCCN2C(=O)C(=C3C#N)c4cc(cc(c4)Cl)Cl)C#N" 2O7 InChI InChI 1.03 "InChI=1S/C22H15Cl2N3O/c23-17-8-16(9-18(24)10-17)20-19(13-26)22(6-1-7-27(22)21(20)28)11-14-2-4-15(12-25)5-3-14/h2-5,8-10H,1,6-7,11H2/t22-/m0/s1" 2O7 InChIKey InChI 1.03 TZCXQSNBTXDAJG-QFIPXVFZSA-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 2O7 "SYSTEMATIC NAME" ACDLabs 10.04 "(7aS)-7a-(4-cyanobenzyl)-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbonitrile" 2O7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(8S)-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizine-1-carbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2O7 "Create component" 2007-07-16 RCSB 2O7 "Modify descriptor" 2011-06-04 RCSB 2O7 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2O7 _pdbx_chem_comp_synonyms.name "(7aS)-7a-(4-cyanobenzyl)-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbonitrile" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##