data_I2O # _chem_comp.id I2O _chem_comp.name "N-cyclopropyl-4-methyl-3-(2'-oxo-1',2'-dihydrospiro[cyclopentane-1,3'-indol]-6'-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H24 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-15 _chem_comp.pdbx_modified_date 2012-02-24 _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 360.449 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I2O _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 3RIN _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 I2O CAA CAA C 0 1 Y N N 6.716 30.391 30.907 2.694 -2.497 -0.711 CAA I2O 1 I2O CAB CAB C 0 1 Y N N 5.481 31.016 31.231 1.364 -2.129 -0.655 CAB I2O 2 I2O CAC CAC C 0 1 Y N N 4.320 30.703 30.491 1.012 -0.825 -0.308 CAC I2O 3 I2O CAD CAD C 0 1 Y N N 4.429 29.766 29.433 2.003 0.107 -0.017 CAD I2O 4 I2O CAE CAE C 0 1 Y N N 5.637 29.105 29.105 3.344 -0.270 -0.075 CAE I2O 5 I2O CAF CAF C 0 1 Y N N 6.798 29.466 29.858 3.684 -1.578 -0.424 CAF I2O 6 I2O CAG CAG C 0 1 N N N 5.415 32.047 32.383 0.291 -3.138 -0.970 CAG I2O 7 I2O CAH CAH C 0 1 N N N 5.695 28.128 27.894 4.404 0.714 0.232 CAH I2O 8 I2O NAI NAI N 0 1 N N N 6.604 27.149 27.853 5.700 0.348 0.176 NAI I2O 9 I2O CAJ CAJ C 0 1 N N N 6.648 26.306 26.674 6.750 1.324 0.480 CAJ I2O 10 I2O CAK CAK C 0 1 N N N 7.064 27.044 25.393 8.094 0.784 0.972 CAK I2O 11 I2O CAL CAL C 0 1 N N N 8.039 26.059 26.035 7.972 1.356 -0.441 CAL I2O 12 I2O OAM OAM O 0 1 N N N 4.985 28.314 26.917 4.107 1.853 0.535 OAM I2O 13 I2O CAN CAN C 0 1 Y N N 3.032 31.299 30.731 -0.418 -0.431 -0.249 CAN I2O 14 I2O CAO CAO C 0 1 Y N N 2.858 32.615 30.322 -1.299 -1.136 0.564 CAO I2O 15 I2O CAP CAP C 0 1 Y N N 1.666 33.311 30.461 -2.640 -0.770 0.621 CAP I2O 16 I2O CAQ CAQ C 0 1 Y N N 0.564 32.662 31.012 -3.080 0.306 -0.145 CAQ I2O 17 I2O CAR CAR C 0 1 Y N N 0.684 31.300 31.427 -2.207 1.005 -0.950 CAR I2O 18 I2O CAS CAS C 0 1 Y N N 1.918 30.626 31.274 -0.874 0.647 -1.004 CAS I2O 19 I2O NAT NAT N 0 1 N N N 1.394 34.577 30.108 -3.702 -1.312 1.348 NAT I2O 20 I2O CAU CAU C 0 1 N N N 0.107 34.874 30.362 -4.858 -0.661 1.121 CAU I2O 21 I2O CAV CAV C 0 1 N N N -0.605 33.705 30.993 -4.552 0.437 0.137 CAV I2O 22 I2O OAW OAW O 0 1 N N N -0.443 35.934 30.091 -5.938 -0.910 1.614 OAW I2O 23 I2O CAX CAX C 0 1 N N N -1.250 34.047 32.357 -5.379 0.281 -1.143 CAX I2O 24 I2O CAY CAY C 0 1 N N N -2.669 34.463 31.937 -6.200 1.582 -1.290 CAY I2O 25 I2O CAZ CAZ C 0 1 N N N -3.039 33.396 30.928 -5.396 2.632 -0.483 CAZ I2O 26 I2O CBA CBA C 0 1 N N N -1.783 33.277 30.047 -4.880 1.815 0.730 CBA I2O 27 I2O HAA HAA H 0 1 N N N 7.602 30.632 31.476 2.961 -3.510 -0.975 HAA I2O 28 I2O HAD HAD H 0 1 N N N 3.548 29.546 28.849 1.735 1.118 0.252 HAD I2O 29 I2O HAF HAF H 0 1 N N N 7.751 29.020 29.615 4.722 -1.872 -0.469 HAF I2O 30 I2O HAG HAG H 0 1 N N N 5.615 33.054 31.987 -0.069 -3.587 -0.044 HAG I2O 31 I2O HAGA HAGA H 0 0 N N N 4.414 32.024 32.838 -0.536 -2.643 -1.479 HAGA I2O 32 I2O HAGB HAGB H 0 0 N N N 6.169 31.796 33.143 0.701 -3.916 -1.615 HAGB I2O 33 I2O HNAI HNAI H 0 0 N N N 7.236 27.002 28.614 5.937 -0.561 -0.066 HNAI I2O 34 I2O HAJ HAJ H 0 1 N N N 5.822 25.651 26.988 6.406 2.271 0.894 HAJ I2O 35 I2O HAK HAK H 0 1 N N N 6.609 27.047 24.392 8.635 1.376 1.710 HAK I2O 36 I2O HAKA HAKA H 0 0 N N N 7.167 28.120 25.191 8.197 -0.297 1.070 HAKA I2O 37 I2O HAL HAL H 0 1 N N N 9.053 26.205 26.436 7.994 0.652 -1.273 HAL I2O 38 I2O HALA HALA H 0 0 N N N 8.500 25.140 25.642 8.432 2.326 -0.633 HALA I2O 39 I2O HAO HAO H 0 1 N N N 3.697 33.124 29.871 -0.942 -1.969 1.152 HAO I2O 40 I2O HAR HAR H 0 1 N N N -0.164 30.787 31.856 -2.566 1.838 -1.537 HAR I2O 41 I2O HAS HAS H 0 1 N N N 2.007 29.592 31.574 -0.190 1.198 -1.632 HAS I2O 42 I2O HNAT HNAT H 0 0 N N N 2.057 35.212 29.711 -3.616 -2.069 1.948 HNAT I2O 43 I2O HAX HAX H 0 1 N N N -1.256 33.185 33.040 -4.720 0.155 -2.001 HAX I2O 44 I2O HAXA HAXA H 0 0 N N N -0.717 34.857 32.876 -6.048 -0.575 -1.054 HAXA I2O 45 I2O HAY HAY H 0 1 N N N -3.362 34.476 32.791 -6.266 1.875 -2.338 HAY I2O 46 I2O HAYA HAYA H 0 0 N N N -2.686 35.470 31.494 -7.195 1.455 -0.865 HAYA I2O 47 I2O HAZ HAZ H 0 1 N N N -3.277 32.442 31.421 -4.563 3.017 -1.072 HAZ I2O 48 I2O HAZA HAZA H 0 0 N N N -3.919 33.689 30.337 -6.043 3.445 -0.153 HAZA I2O 49 I2O HBA HBA H 0 1 N N N -1.848 33.936 29.169 -5.656 1.729 1.490 HBA I2O 50 I2O HBAA HBAA H 0 0 N N N -1.648 32.248 29.683 -3.984 2.274 1.147 HBAA I2O 51 # 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 I2O CAA CAB DOUB Y N 1 I2O CAA CAF SING Y N 2 I2O CAB CAC SING Y N 3 I2O CAB CAG SING N N 4 I2O CAC CAD DOUB Y N 5 I2O CAC CAN SING Y N 6 I2O CAD CAE SING Y N 7 I2O CAE CAF DOUB Y N 8 I2O CAE CAH SING N N 9 I2O CAH NAI SING N N 10 I2O CAH OAM DOUB N N 11 I2O NAI CAJ SING N N 12 I2O CAJ CAK SING N N 13 I2O CAJ CAL SING N N 14 I2O CAK CAL SING N N 15 I2O CAN CAO DOUB Y N 16 I2O CAN CAS SING Y N 17 I2O CAO CAP SING Y N 18 I2O CAP CAQ DOUB Y N 19 I2O CAP NAT SING N N 20 I2O CAQ CAR SING Y N 21 I2O CAQ CAV SING N N 22 I2O CAR CAS DOUB Y N 23 I2O NAT CAU SING N N 24 I2O CAU CAV SING N N 25 I2O CAU OAW DOUB N N 26 I2O CAV CAX SING N N 27 I2O CAV CBA SING N N 28 I2O CAX CAY SING N N 29 I2O CAY CAZ SING N N 30 I2O CAZ CBA SING N N 31 I2O CAA HAA SING N N 32 I2O CAD HAD SING N N 33 I2O CAF HAF SING N N 34 I2O CAG HAG SING N N 35 I2O CAG HAGA SING N N 36 I2O CAG HAGB SING N N 37 I2O NAI HNAI SING N N 38 I2O CAJ HAJ SING N N 39 I2O CAK HAK SING N N 40 I2O CAK HAKA SING N N 41 I2O CAL HAL SING N N 42 I2O CAL HALA SING N N 43 I2O CAO HAO SING N N 44 I2O CAR HAR SING N N 45 I2O CAS HAS SING N N 46 I2O NAT HNAT SING N N 47 I2O CAX HAX SING N N 48 I2O CAX HAXA SING N N 49 I2O CAY HAY SING N N 50 I2O CAY HAYA SING N N 51 I2O CAZ HAZ SING N N 52 I2O CAZ HAZA SING N N 53 I2O CBA HBA SING N N 54 I2O CBA HBAA SING N N 55 # 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 I2O SMILES ACDLabs 12.01 "O=C(NC1CC1)c2cc(c(cc2)C)c3cc4c(cc3)C5(C(=O)N4)CCCC5" I2O SMILES_CANONICAL CACTVS 3.370 "Cc1ccc(cc1c2ccc3c(NC(=O)C34CCCC4)c2)C(=O)NC5CC5" I2O SMILES CACTVS 3.370 "Cc1ccc(cc1c2ccc3c(NC(=O)C34CCCC4)c2)C(=O)NC5CC5" I2O SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1c2ccc3c(c2)NC(=O)C34CCCC4)C(=O)NC5CC5" I2O SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1c2ccc3c(c2)NC(=O)C34CCCC4)C(=O)NC5CC5" I2O InChI InChI 1.03 "InChI=1S/C23H24N2O2/c1-14-4-5-16(21(26)24-17-7-8-17)12-18(14)15-6-9-19-20(13-15)25-22(27)23(19)10-2-3-11-23/h4-6,9,12-13,17H,2-3,7-8,10-11H2,1H3,(H,24,26)(H,25,27)" I2O InChIKey InChI 1.03 WMXJYEDCJIDCNY-UHFFFAOYSA-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 I2O "SYSTEMATIC NAME" ACDLabs 12.01 "N-cyclopropyl-4-methyl-3-(2'-oxo-1',2'-dihydrospiro[cyclopentane-1,3'-indol]-6'-yl)benzamide" I2O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-cyclopropyl-4-methyl-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-6-yl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site I2O "Create component" 2011-04-15 RCSB I2O "Modify aromatic_flag" 2011-06-04 RCSB I2O "Modify descriptor" 2011-06-04 RCSB #