data_ZOP # _chem_comp.id ZOP _chem_comp.name "(3Z)-N-ETHYL-N-METHYL-2-OXO-3-(PHENYL{[4-(PIPERIDIN-1-YLMETHYL)PHENYL]AMINO}METHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-6-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H34 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 494.627 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZOP _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 2X7O _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 ZOP CAJ CAJ C 0 1 N N N 77.268 13.458 91.847 -7.729 0.755 -1.818 CAJ ZOP 1 ZOP CAL CAL C 0 1 N N N 75.982 12.988 91.135 -8.028 2.208 -2.194 CAL ZOP 2 ZOP CAW CAW C 0 1 N N N 74.874 12.614 92.147 -8.272 3.020 -0.919 CAW ZOP 3 ZOP CAV CAV C 0 1 N N N 74.666 13.707 93.222 -7.043 2.913 -0.012 CAV ZOP 4 ZOP CAK CAK C 0 1 N N N 76.008 14.152 93.844 -6.772 1.439 0.300 CAK ZOP 5 ZOP NAI NAI N 0 1 N N N 76.923 14.564 92.760 -6.545 0.706 -0.951 NAI ZOP 6 ZOP CAH CAH C 0 1 N N N 78.061 15.398 93.186 -6.146 -0.682 -0.683 CAH ZOP 7 ZOP CAG CAG C 0 1 Y N N 77.822 16.757 92.578 -4.801 -0.696 -0.004 CAG ZOP 8 ZOP CAS CAS C 0 1 Y N N 78.212 17.009 91.252 -4.725 -0.651 1.376 CAS ZOP 9 ZOP CAR CAR C 0 1 Y N N 77.975 18.268 90.674 -3.494 -0.663 2.002 CAR ZOP 10 ZOP CAF CAF C 0 1 Y N N 77.183 17.759 93.325 -3.646 -0.760 -0.762 CAF ZOP 11 ZOP CAE CAE C 0 1 Y N N 76.949 19.017 92.748 -2.412 -0.773 -0.143 CAE ZOP 12 ZOP CAQ CAQ C 0 1 Y N N 77.349 19.299 91.420 -2.331 -0.722 1.243 CAQ ZOP 13 ZOP NAP NAP N 0 1 N N N 77.046 20.593 90.930 -1.084 -0.735 1.873 NAP ZOP 14 ZOP CAO CAO C 0 1 N N N 77.516 21.352 89.856 0.052 -0.947 1.138 CAO ZOP 15 ZOP CAN CAN C 0 1 Y N N 78.315 20.776 88.750 0.215 -2.200 0.378 CAN ZOP 16 ZOP CAM CAM C 0 1 Y N N 77.666 19.957 87.788 0.052 -3.434 1.014 CAM ZOP 17 ZOP CAC CAC C 0 1 Y N N 78.391 19.403 86.727 0.205 -4.601 0.296 CAC ZOP 18 ZOP CAA CAA C 0 1 Y N N 79.766 19.660 86.605 0.519 -4.553 -1.051 CAA ZOP 19 ZOP CAB CAB C 0 1 Y N N 80.414 20.475 87.548 0.681 -3.335 -1.688 CAB ZOP 20 ZOP CAD CAD C 0 1 Y N N 79.704 21.031 88.619 0.526 -2.159 -0.984 CAD ZOP 21 ZOP CBD CBD C 0 1 N N N 77.171 22.730 89.829 1.053 0.019 1.109 CBD ZOP 22 ZOP CBC CBC C 0 1 Y N N 77.511 23.782 88.818 2.388 -0.101 0.491 CBC ZOP 23 ZOP CBB CBB C 0 1 Y N N 78.251 23.824 87.604 3.036 -1.121 -0.204 CBB ZOP 24 ZOP CBJ CBJ C 0 1 N N N 76.385 23.420 90.809 0.998 1.326 1.663 CBJ ZOP 25 ZOP OBK OBK O 0 1 N N N 75.887 22.922 91.804 0.047 1.804 2.257 OBK ZOP 26 ZOP NBI NBI N 0 1 N N N 76.224 24.696 90.452 2.164 1.950 1.426 NBI ZOP 27 ZOP CBH CBH C 0 1 Y N N 76.899 24.983 89.284 3.034 1.126 0.721 CBH ZOP 28 ZOP CBG CBG C 0 1 Y N N 77.018 26.171 88.541 4.322 1.313 0.249 CBG ZOP 29 ZOP CBF CBF C 0 1 Y N N 77.780 26.194 87.343 4.962 0.285 -0.446 CBF ZOP 30 ZOP CBA CBA C 0 1 Y N N 78.388 25.000 86.882 4.306 -0.932 -0.666 CBA ZOP 31 ZOP OBE OBE O 0 1 N N N 77.466 27.411 85.404 6.680 -0.038 -1.993 OBE ZOP 32 ZOP CAX CAX C 0 1 N N N 77.671 30.837 86.681 8.443 2.839 -1.625 CAX ZOP 33 ZOP CAT CAT C 0 1 N N N 78.661 29.780 86.191 8.523 1.544 -0.815 CAT ZOP 34 ZOP C21 C21 C 0 1 N N N 77.924 27.437 86.539 6.334 0.482 -0.949 C21 ZOP 35 ZOP N25 N25 N 0 1 N N N 78.540 28.573 87.019 7.206 1.237 -0.252 N25 ZOP 36 ZOP C29 C29 C 0 1 N N N 79.112 28.661 88.371 6.836 1.752 1.069 C29 ZOP 37 ZOP HAJ1 HAJ1 H 0 0 N N N 77.702 12.625 92.419 -8.584 0.333 -1.289 HAJ1 ZOP 38 ZOP HAJ2 HAJ2 H 0 0 N N N 78.004 13.800 91.105 -7.542 0.177 -2.723 HAJ2 ZOP 39 ZOP HAL1 HAL1 H 0 0 N N N 75.615 13.803 90.494 -7.180 2.626 -2.735 HAL1 ZOP 40 ZOP HAL2 HAL2 H 0 0 N N N 76.223 12.094 90.542 -8.917 2.245 -2.824 HAL2 ZOP 41 ZOP HAW1 HAW1 H 0 0 N N N 73.930 12.480 91.598 -8.443 4.065 -1.179 HAW1 ZOP 42 ZOP HAW2 HAW2 H 0 0 N N N 75.182 11.691 92.659 -9.144 2.627 -0.397 HAW2 ZOP 43 ZOP HAV1 HAV1 H 0 0 N N N 74.186 14.579 92.753 -6.178 3.342 -0.519 HAV1 ZOP 44 ZOP HAV2 HAV2 H 0 0 N N N 74.035 13.291 94.021 -7.227 3.454 0.916 HAV2 ZOP 45 ZOP HAK1 HAK1 H 0 0 N N N 75.838 14.998 94.526 -5.889 1.359 0.934 HAK1 ZOP 46 ZOP HAK2 HAK2 H 0 0 N N N 76.451 13.319 94.410 -7.632 1.015 0.819 HAK2 ZOP 47 ZOP HAH1 HAH1 H 0 0 N N N 78.106 15.465 94.283 -6.885 -1.154 -0.035 HAH1 ZOP 48 ZOP HAH2 HAH2 H 0 0 N N N 79.020 14.971 92.857 -6.084 -1.231 -1.623 HAH2 ZOP 49 ZOP HAS HAS H 0 1 N N N 78.695 16.234 90.676 -5.629 -0.605 1.965 HAS ZOP 50 ZOP HAF HAF H 0 1 N N N 76.872 17.563 94.341 -3.710 -0.800 -1.839 HAF ZOP 51 ZOP HAR HAR H 0 1 N N N 78.272 18.452 89.652 -3.435 -0.627 3.080 HAR ZOP 52 ZOP HAE HAE H 0 1 N N N 76.455 19.783 93.327 -1.510 -0.823 -0.735 HAE ZOP 53 ZOP HAM HAM H 0 1 N N N 76.608 19.761 87.876 -0.192 -3.473 2.065 HAM ZOP 54 ZOP HAD HAD H 0 1 N N N 80.212 21.652 89.342 0.649 -1.210 -1.484 HAD ZOP 55 ZOP HAC HAC H 0 1 N N N 77.893 18.777 86.001 0.081 -5.556 0.787 HAC ZOP 56 ZOP HAA HAA H 0 1 N N N 80.325 19.231 85.787 0.638 -5.471 -1.608 HAA ZOP 57 ZOP HAB HAB H 0 1 N N N 81.470 20.675 87.446 0.926 -3.306 -2.739 HAB ZOP 58 ZOP HBB HBB H 0 1 N N N 78.716 22.921 87.237 2.532 -2.061 -0.376 HBB ZOP 59 ZOP HBA HBA H 0 1 N N N 78.960 25.006 85.966 4.807 -1.724 -1.204 HBA ZOP 60 ZOP HBI HBI H 0 1 N N N 75.682 25.360 90.967 2.370 2.855 1.706 HBI ZOP 61 ZOP HBG HBG H 0 1 N N N 76.527 27.070 88.883 4.830 2.251 0.418 HBG ZOP 62 ZOP HAX1 HAX1 H 0 0 N N N 77.433 30.655 87.739 9.423 3.067 -2.044 HAX1 ZOP 63 ZOP HAX2 HAX2 H 0 0 N N N 78.118 31.836 86.573 7.722 2.718 -2.434 HAX2 ZOP 64 ZOP HAX3 HAX3 H 0 0 N N N 76.749 30.781 86.083 8.127 3.655 -0.976 HAX3 ZOP 65 ZOP HAT1 HAT1 H 0 0 N N N 78.440 29.529 85.143 8.840 0.728 -1.465 HAT1 ZOP 66 ZOP HAT2 HAT2 H 0 0 N N N 79.685 30.175 86.266 9.245 1.665 -0.007 HAT2 ZOP 67 ZOP H291 H291 H 0 0 N N N 80.210 28.683 88.305 6.372 2.732 0.959 H291 ZOP 68 ZOP H292 H292 H 0 0 N N N 78.756 29.580 88.860 6.132 1.067 1.541 H292 ZOP 69 ZOP H293 H293 H 0 0 N N N 78.798 27.786 88.959 7.729 1.840 1.688 H293 ZOP 70 ZOP HAP HAP H 0 1 N N N 76.346 21.063 91.468 -1.023 -0.593 2.831 HAP ZOP 71 # 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 ZOP CAJ CAL SING N N 1 ZOP CAJ NAI SING N N 2 ZOP CAL CAW SING N N 3 ZOP CAW CAV SING N N 4 ZOP CAV CAK SING N N 5 ZOP CAK NAI SING N N 6 ZOP NAI CAH SING N N 7 ZOP CAH CAG SING N N 8 ZOP CAG CAS SING Y N 9 ZOP CAG CAF DOUB Y N 10 ZOP CAS CAR DOUB Y N 11 ZOP CAR CAQ SING Y N 12 ZOP CAF CAE SING Y N 13 ZOP CAE CAQ DOUB Y N 14 ZOP CAQ NAP SING N N 15 ZOP NAP CAO SING N N 16 ZOP CAO CAN SING N N 17 ZOP CAO CBD DOUB N N 18 ZOP CAN CAM SING Y N 19 ZOP CAN CAD DOUB Y N 20 ZOP CAM CAC DOUB Y N 21 ZOP CAC CAA SING Y N 22 ZOP CAA CAB DOUB Y N 23 ZOP CAB CAD SING Y N 24 ZOP CBD CBC SING N N 25 ZOP CBD CBJ SING N N 26 ZOP CBC CBB SING Y N 27 ZOP CBC CBH DOUB Y N 28 ZOP CBB CBA DOUB Y N 29 ZOP CBJ OBK DOUB N N 30 ZOP CBJ NBI SING N N 31 ZOP NBI CBH SING N N 32 ZOP CBH CBG SING Y N 33 ZOP CBG CBF DOUB Y N 34 ZOP CBF CBA SING Y Z 35 ZOP CBF C21 SING N N 36 ZOP OBE C21 DOUB N N 37 ZOP CAX CAT SING N N 38 ZOP CAT N25 SING N N 39 ZOP C21 N25 SING N N 40 ZOP N25 C29 SING N N 41 ZOP CAJ HAJ1 SING N N 42 ZOP CAJ HAJ2 SING N N 43 ZOP CAL HAL1 SING N N 44 ZOP CAL HAL2 SING N N 45 ZOP CAW HAW1 SING N N 46 ZOP CAW HAW2 SING N N 47 ZOP CAV HAV1 SING N N 48 ZOP CAV HAV2 SING N N 49 ZOP CAK HAK1 SING N N 50 ZOP CAK HAK2 SING N N 51 ZOP CAH HAH1 SING N N 52 ZOP CAH HAH2 SING N N 53 ZOP CAS HAS SING N N 54 ZOP CAF HAF SING N N 55 ZOP CAR HAR SING N N 56 ZOP CAE HAE SING N N 57 ZOP CAM HAM SING N N 58 ZOP CAD HAD SING N N 59 ZOP CAC HAC SING N N 60 ZOP CAA HAA SING N N 61 ZOP CAB HAB SING N N 62 ZOP CBB HBB SING N N 63 ZOP CBA HBA SING N N 64 ZOP NBI HBI SING N N 65 ZOP CBG HBG SING N N 66 ZOP CAX HAX1 SING N N 67 ZOP CAX HAX2 SING N N 68 ZOP CAX HAX3 SING N N 69 ZOP CAT HAT1 SING N N 70 ZOP CAT HAT2 SING N N 71 ZOP C29 H291 SING N N 72 ZOP C29 H292 SING N N 73 ZOP C29 H293 SING N N 74 ZOP NAP HAP SING N N 75 # 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 ZOP SMILES ACDLabs 10.04 "O=C(N(CC)C)c1cc2c(cc1)/C(C(=O)N2)=C(\c3ccccc3)Nc4ccc(cc4)CN5CCCCC5" ZOP SMILES_CANONICAL CACTVS 3.352 "CCN(C)C(=O)c1ccc/2c(NC(=O)C/2=C(/Nc3ccc(CN4CCCCC4)cc3)c5ccccc5)c1" ZOP SMILES CACTVS 3.352 "CCN(C)C(=O)c1ccc2c(NC(=O)C2=C(Nc3ccc(CN4CCCCC4)cc3)c5ccccc5)c1" ZOP SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CCN(C)C(=O)c1ccc\2c(c1)NC(=O)/C2=C(/c3ccccc3)\Nc4ccc(cc4)CN5CCCCC5" ZOP SMILES "OpenEye OEToolkits" 1.6.1 "CCN(C)C(=O)c1ccc2c(c1)NC(=O)C2=C(c3ccccc3)Nc4ccc(cc4)CN5CCCCC5" ZOP InChI InChI 1.03 "InChI=1S/C31H34N4O2/c1-3-34(2)31(37)24-14-17-26-27(20-24)33-30(36)28(26)29(23-10-6-4-7-11-23)32-25-15-12-22(13-16-25)21-35-18-8-5-9-19-35/h4,6-7,10-17,20,32H,3,5,8-9,18-19,21H2,1-2H3,(H,33,36)/b29-28-" ZOP InChIKey InChI 1.03 MUSRTIADFPCYTQ-ZIADKAODSA-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 ZOP "SYSTEMATIC NAME" ACDLabs 10.04 "(3Z)-N-ethyl-N-methyl-2-oxo-3-(phenyl{[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-2,3-dihydro-1H-indole-6-carboxamide" ZOP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(3Z)-N-ethyl-N-methyl-2-oxo-3-[phenyl-[[4-(piperidin-1-ylmethyl)phenyl]amino]methylidene]-1H-indole-6-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 ZOP "Create component" 2010-03-03 EBI ZOP "Modify aromatic_flag" 2011-06-04 RCSB ZOP "Modify descriptor" 2011-06-04 RCSB #