data_GEQ
# 
_chem_comp.id                                    GEQ 
_chem_comp.name                                  5-{[4-(9H-FLUOREN-9-YL)PIPERAZIN-1-YL]CARBONYL}-1H-INDOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H23 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         GENZ-10850 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-08-30 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        393.480 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GEQ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1P44 
_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 
GEQ C1A  C1A  C 0 1 Y N N 17.654 11.971 9.995  0.477  0.756  -3.350 C1A  GEQ 1  
GEQ C2A  C2A  C 0 1 Y N N 16.527 12.524 10.679 -0.854 0.360  -3.256 C2A  GEQ 2  
GEQ C3A  C3A  C 0 1 Y N N 16.689 13.125 11.968 -1.341 -0.664 -4.078 C3A  GEQ 3  
GEQ C4A  C4A  C 0 1 Y N N 17.952 13.193 12.594 -0.521 -1.288 -4.972 C4A  GEQ 4  
GEQ C5A  C5A  C 0 1 Y N N 19.047 12.638 11.897 0.815  -0.912 -5.078 C5A  GEQ 5  
GEQ C6A  C6A  C 0 1 Y N N 18.910 12.040 10.631 1.317  0.117  -4.258 C6A  GEQ 6  
GEQ C7A  C7A  C 0 1 Y N N 20.177 11.609 10.258 2.731  0.264  -4.613 C7A  GEQ 7  
GEQ C8A  C8A  C 0 1 Y N N 21.032 11.963 11.313 2.988  -0.635 -5.575 C8A  GEQ 8  
GEQ N9A  N9A  N 0 1 Y N N 20.328 12.581 12.287 1.855  -1.346 -5.865 N9A  GEQ 9  
GEQ C1B  C1B  C 0 1 N N N 15.166 12.442 9.991  -1.755 1.025  -2.294 C1B  GEQ 10 
GEQ O2B  O2B  O 0 1 N N N 14.752 11.297 9.827  -2.918 1.221  -2.586 O2B  GEQ 11 
GEQ N1C  N1C  N 0 1 N N N 14.432 13.555 9.572  -1.289 1.410  -1.089 N1C  GEQ 12 
GEQ C2C  C2C  C 0 1 N N N 13.061 13.347 9.098  -2.124 2.197  -0.168 C2C  GEQ 13 
GEQ C3C  C3C  C 0 1 N N N 12.713 14.434 8.058  -2.070 1.538  1.214  C3C  GEQ 14 
GEQ N4C  N4C  N 0 1 N N N 12.758 15.827 8.666  -0.674 1.426  1.651  N4C  GEQ 15 
GEQ C5C  C5C  C 0 1 N N N 13.788 16.002 9.768  -0.010 0.469  0.758  C5C  GEQ 16 
GEQ C6C  C6C  C 0 1 N N N 14.938 14.932 9.739  0.069  1.052  -0.651 C6C  GEQ 17 
GEQ C1D  C1D  C 0 1 N N N 12.899 16.944 7.632  -0.698 0.812  2.985  C1D  GEQ 18 
GEQ C1E  C1E  C 0 1 Y N N 11.725 16.924 6.645  0.676  0.866  3.606  C1E  GEQ 19 
GEQ C2E  C2E  C 0 1 Y N N 10.337 16.953 6.960  1.500  1.920  3.942  C2E  GEQ 20 
GEQ C3E  C3E  C 0 1 Y N N 9.388  16.924 5.893  2.737  1.677  4.511  C3E  GEQ 21 
GEQ C4E  C4E  C 0 1 Y N N 9.826  16.867 4.536  3.151  0.378  4.744  C4E  GEQ 22 
GEQ C5E  C5E  C 0 1 Y N N 11.214 16.840 4.215  2.333  -0.681 4.412  C5E  GEQ 23 
GEQ C6E  C6E  C 0 1 Y N N 12.155 16.869 5.288  1.083  -0.444 3.837  C6E  GEQ 24 
GEQ C1F  C1F  C 0 1 Y N N 14.051 16.898 6.581  -1.050 -0.650 2.878  C1F  GEQ 25 
GEQ C2F  C2F  C 0 1 Y N N 15.470 16.899 6.806  -2.166 -1.301 2.395  C2F  GEQ 26 
GEQ C3F  C3F  C 0 1 Y N N 16.354 16.853 5.685  -2.225 -2.683 2.418  C3F  GEQ 27 
GEQ C4F  C4F  C 0 1 Y N N 15.843 16.805 4.355  -1.166 -3.415 2.925  C4F  GEQ 28 
GEQ C5F  C5F  C 0 1 Y N N 14.434 16.804 4.124  -0.045 -2.772 3.408  C5F  GEQ 29 
GEQ C6F  C6F  C 0 1 Y N N 13.552 16.853 5.252  0.021  -1.378 3.389  C6F  GEQ 30 
GEQ H1A  H1A  H 0 1 N N N 17.557 11.503 9.001  0.855  1.549  -2.722 H1A  GEQ 31 
GEQ H3A  H3A  H 0 1 N N N 15.816 13.548 12.494 -2.376 -0.963 -4.003 H3A  GEQ 32 
GEQ H4A  H4A  H 0 1 N N N 18.078 13.660 13.585 -0.910 -2.077 -5.599 H4A  GEQ 33 
GEQ H7A  H7A  H 0 1 N N N 20.447 11.094 9.321  3.433  0.963  -4.182 H7A  GEQ 34 
GEQ H8A  H8A  H 0 1 N N N 22.118 11.779 11.369 3.948  -0.777 -6.050 H8A  GEQ 35 
GEQ H9A  H9A  H 0 1 N N N 20.700 12.942 13.166 1.795  -2.051 -6.527 H9A  GEQ 36 
GEQ H2C1 1H2C H 0 0 N N N 12.325 13.311 9.935  -1.742 3.215  -0.104 H2C1 GEQ 37 
GEQ H2C2 2H2C H 0 0 N N N 12.902 12.317 8.703  -3.153 2.212  -0.527 H2C2 GEQ 38 
GEQ H3C1 1H3C H 0 0 N N N 11.729 14.233 7.573  -2.626 2.147  1.927  H3C1 GEQ 39 
GEQ H3C2 2H3C H 0 0 N N N 13.368 14.361 7.159  -2.515 0.545  1.160  H3C2 GEQ 40 
GEQ H5C1 1H5C H 0 0 N N N 13.294 16.020 10.767 0.995  0.267  1.126  H5C1 GEQ 41 
GEQ H5C2 2H5C H 0 0 N N N 14.211 17.033 9.749  -0.581 -0.458 0.732  H5C2 GEQ 42 
GEQ H6C1 1H6C H 0 0 N N N 15.693 15.178 8.957  0.493  0.312  -1.330 H6C1 GEQ 43 
GEQ H6C2 2H6C H 0 0 N N N 15.583 15.014 10.645 0.694  1.945  -0.644 H6C2 GEQ 44 
GEQ H1D  H1D  H 0 1 N N N 13.030 17.797 8.339  -1.418 1.326  3.621  H1D  GEQ 45 
GEQ H2E  H2E  H 0 1 N N N 10.003 16.997 8.010  1.179  2.935  3.760  H2E  GEQ 46 
GEQ H3E  H3E  H 0 1 N N N 8.309  16.946 6.119  3.381  2.503  4.774  H3E  GEQ 47 
GEQ H4E  H4E  H 0 1 N N N 9.081  16.844 3.723  4.117  0.193  5.189  H4E  GEQ 48 
GEQ H5E  H5E  H 0 1 N N N 11.551 16.798 3.165  2.660  -1.694 4.596  H5E  GEQ 49 
GEQ H2F  H2F  H 0 1 N N N 15.877 16.935 7.831  -2.994 -0.732 2.000  H2F  GEQ 50 
GEQ H3F  H3F  H 0 1 N N N 17.445 16.855 5.848  -3.100 -3.192 2.041  H3F  GEQ 51 
GEQ H4F  H4F  H 0 1 N N N 16.541 16.769 3.501  -1.216 -4.494 2.941  H4F  GEQ 52 
GEQ H5F  H5F  H 0 1 N N N 14.035 16.766 3.096  0.778  -3.347 3.803  H5F  GEQ 53 
# 
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 
GEQ C1A C2A  DOUB Y N 1  
GEQ C1A C6A  SING Y N 2  
GEQ C1A H1A  SING N N 3  
GEQ C2A C3A  SING Y N 4  
GEQ C2A C1B  SING N N 5  
GEQ C3A C4A  DOUB Y N 6  
GEQ C3A H3A  SING N N 7  
GEQ C4A C5A  SING Y N 8  
GEQ C4A H4A  SING N N 9  
GEQ C5A C6A  DOUB Y N 10 
GEQ C5A N9A  SING Y N 11 
GEQ C6A C7A  SING Y N 12 
GEQ C7A C8A  DOUB Y N 13 
GEQ C7A H7A  SING N N 14 
GEQ C8A N9A  SING Y N 15 
GEQ C8A H8A  SING N N 16 
GEQ N9A H9A  SING N N 17 
GEQ C1B O2B  DOUB N N 18 
GEQ C1B N1C  SING N N 19 
GEQ N1C C2C  SING N N 20 
GEQ N1C C6C  SING N N 21 
GEQ C2C C3C  SING N N 22 
GEQ C2C H2C1 SING N N 23 
GEQ C2C H2C2 SING N N 24 
GEQ C3C N4C  SING N N 25 
GEQ C3C H3C1 SING N N 26 
GEQ C3C H3C2 SING N N 27 
GEQ N4C C5C  SING N N 28 
GEQ N4C C1D  SING N N 29 
GEQ C5C C6C  SING N N 30 
GEQ C5C H5C1 SING N N 31 
GEQ C5C H5C2 SING N N 32 
GEQ C6C H6C1 SING N N 33 
GEQ C6C H6C2 SING N N 34 
GEQ C1D C1E  SING N N 35 
GEQ C1D C1F  SING N N 36 
GEQ C1D H1D  SING N N 37 
GEQ C1E C2E  DOUB Y N 38 
GEQ C1E C6E  SING Y N 39 
GEQ C2E C3E  SING Y N 40 
GEQ C2E H2E  SING N N 41 
GEQ C3E C4E  DOUB Y N 42 
GEQ C3E H3E  SING N N 43 
GEQ C4E C5E  SING Y N 44 
GEQ C4E H4E  SING N N 45 
GEQ C5E C6E  DOUB Y N 46 
GEQ C5E H5E  SING N N 47 
GEQ C6E C6F  SING N N 48 
GEQ C1F C2F  DOUB Y N 49 
GEQ C1F C6F  SING Y N 50 
GEQ C2F C3F  SING Y N 51 
GEQ C2F H2F  SING N N 52 
GEQ C3F C4F  DOUB Y N 53 
GEQ C3F H3F  SING N N 54 
GEQ C4F C5F  SING Y N 55 
GEQ C4F H4F  SING N N 56 
GEQ C5F C6F  DOUB Y N 57 
GEQ C5F H5F  SING N N 58 
# 
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 
GEQ SMILES           ACDLabs              10.04 O=C(N4CCN(C3c1c(cccc1)c2ccccc23)CC4)c6ccc5nccc5c6                                                                                             
GEQ InChI            InChI                1.02b InChI=1/C26H23N3O/c30-26(19-9-10-24-18(17-19)11-12-27-24)29-15-13-28(14-16-29)25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)25/h1-12,17,25,27H,13-16H2 
GEQ InChIKey         InChI                1.02b YYMZSGIXLQPFAC-UHFFFAOYAA                                                                                                                     
GEQ SMILES_CANONICAL CACTVS               3.341 O=C(N1CCN(CC1)C2c3ccccc3c4ccccc24)c5ccc6[nH]ccc6c5                                                                                            
GEQ SMILES           CACTVS               3.341 O=C(N1CCN(CC1)C2c3ccccc3c4ccccc24)c5ccc6[nH]ccc6c5                                                                                            
GEQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)-c3ccccc3C2N4CCN(CC4)C(=O)c5ccc6c(c5)cc[nH]6                                                                                       
GEQ SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)-c3ccccc3C2N4CCN(CC4)C(=O)c5ccc6c(c5)cc[nH]6                                                                                       
# 
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 
GEQ "SYSTEMATIC NAME" ACDLabs              10.04 5-{[4-(9H-fluoren-9-yl)piperazin-1-yl]carbonyl}-1H-indole    
GEQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [4-(9H-fluoren-9-yl)piperazin-1-yl]-(1H-indol-5-yl)methanone 
# 
