data_826
# 
_chem_comp.id                                    826 
_chem_comp.name                                  1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H22 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-02-14 
_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                        398.454 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     826 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_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 
826 O01  O01  O 0 1 N N N 128.442 2.418 22.895 8.245  2.826  -8.302 O01  826 1  
826 C02  C02  C 0 1 Y N N 129.831 2.472 22.826 8.265  2.007  -7.215 C02  826 2  
826 C03  C03  C 0 1 Y N N 130.614 2.639 24.013 9.089  2.308  -6.131 C03  826 3  
826 C04  C04  C 0 1 Y N N 132.040 2.695 23.929 9.109  1.469  -5.017 C04  826 4  
826 C05  C05  C 0 1 Y N N 132.679 2.579 22.652 8.306  0.333  -4.991 C05  826 5  
826 C06  C06  C 0 1 Y N N 131.895 2.410 21.473 7.482  0.028  -6.071 C06  826 6  
826 C07  C07  C 0 1 Y N N 130.473 2.359 21.562 7.461  0.867  -7.186 C07  826 7  
826 C08  C08  C 0 1 N N N 134.173 2.633 22.541 8.327  -0.552 -3.816 C08  826 8  
826 O09  O09  O 0 1 N N N 134.825 2.825 23.574 9.155  -1.462 -3.833 O09  826 9  
826 N10  N10  N 0 1 N N N 134.743 2.473 21.282 7.425  -0.293 -2.777 N10  826 10 
826 C11  C11  C 0 1 N N N ?       ?     ?      7.474  -1.132 -1.560 C11  826 11 
826 C12  C12  C 0 1 N N N ?       ?     ?      6.121  -1.809 -1.282 C12  826 12 
826 C13  C13  C 0 1 Y N N ?       ?     ?      5.023  -0.812 -1.402 C13  826 13 
826 C14  C14  C 0 1 Y N N ?       ?     ?      5.197  0.365  -2.099 C14  826 14 
826 C15  C15  C 0 1 N N N ?       ?     ?      6.436  0.816  -2.785 C15  826 15 
826 N16  N16  N 0 1 Y N N ?       ?     ?      4.031  1.073  -2.046 N16  826 16 
826 C17  C17  C 0 1 Y N N ?       ?     ?      3.091  0.368  -1.325 C17  826 17 
826 C18  C18  C 0 1 Y N N ?       ?     ?      3.690  -0.826 -0.908 C18  826 18 
826 C19  C19  C 0 1 Y N N ?       ?     ?      2.929  -1.736 -0.146 C19  826 19 
826 C20  C20  C 0 1 Y N N ?       ?     ?      1.603  -1.421 0.170  C20  826 20 
826 C21  C21  C 0 1 Y N N ?       ?     ?      1.032  -0.224 -0.258 C21  826 21 
826 C22  C22  C 0 1 Y N N ?       ?     ?      1.766  0.694  -1.014 C22  826 22 
826 C23  C23  C 0 1 N N N ?       ?     ?      3.809  2.368  -2.656 C23  826 23 
826 C24  C24  C 0 1 Y N N ?       ?     ?      4.156  3.487  -1.712 C24  826 24 
826 C25  C25  C 0 1 Y N N ?       ?     ?      5.448  3.994  -1.697 C25  826 25 
826 C26  C26  C 0 1 Y N N ?       ?     ?      5.769  5.031  -0.821 C26  826 26 
826 C27  C27  C 0 1 Y N N ?       ?     ?      4.795  5.551  0.032  C27  826 27 
826 O28  O28  O 0 1 N N N ?       ?     ?      5.108  6.561  0.888  O28  826 28 
826 C29  C29  C 0 1 Y N N ?       ?     ?      3.500  5.033  0.009  C29  826 29 
826 C30  C30  C 0 1 Y N N ?       ?     ?      3.178  3.996  -0.867 C30  826 30 
826 HO1  HO1  H 0 1 N N N 128.170 2.406 23.805 8.900  3.535  -8.201 HO1  826 31 
826 HC3  HC3  H 0 1 N N N 130.127 2.723 24.973 9.716  3.195  -6.148 HC3  826 32 
826 HC4  HC4  H 0 1 N N N 132.632 2.824 24.823 9.755  1.714  -4.177 HC4  826 33 
826 HC6  HC6  H 0 1 N N N 132.379 2.321 20.512 6.852  -0.857 -6.059 HC6  826 34 
826 HC7  HC7  H 0 1 N N N 129.882 2.234 20.667 6.817  0.628  -8.027 HC7  826 35 
826 H111 1H11 H 0 0 N N N ?       ?     ?      7.747  -0.468 -0.731 H111 826 36 
826 H112 2H11 H 0 0 N N N ?       ?     ?      8.258  -1.891 -1.642 H112 826 37 
826 H121 1H12 H 0 0 N N N ?       ?     ?      6.131  -2.264 -0.286 H121 826 38 
826 H122 2H12 H 0 0 N N N ?       ?     ?      5.952  -2.608 -2.015 H122 826 39 
826 H151 1H15 H 0 0 N N N ?       ?     ?      6.220  1.128  -3.811 H151 826 40 
826 H152 2H15 H 0 0 N N N ?       ?     ?      6.889  1.655  -2.247 H152 826 41 
826 H19  H19  H 0 1 N N N ?       ?     ?      3.360  -2.673 0.194  H19  826 42 
826 H20  H20  H 0 1 N N N ?       ?     ?      1.012  -2.119 0.758  H20  826 43 
826 H21  H21  H 0 1 N N N ?       ?     ?      -0.000 -0.000 -0.000 H21  826 44 
826 H22  H22  H 0 1 N N N ?       ?     ?      1.319  1.625  -1.348 H22  826 45 
826 H231 1H23 H 0 0 N N N ?       ?     ?      2.760  2.424  -2.969 H231 826 46 
826 H232 2H23 H 0 0 N N N ?       ?     ?      4.411  2.422  -3.572 H232 826 47 
826 H25  H25  H 0 1 N N N ?       ?     ?      6.213  3.596  -2.357 H25  826 48 
826 H26  H26  H 0 1 N N N ?       ?     ?      6.779  5.430  -0.807 H26  826 49 
826 H28  H28  H 0 1 N N N ?       ?     ?      4.748  6.379  1.770  H28  826 50 
826 H29  H29  H 0 1 N N N ?       ?     ?      2.736  5.433  0.671  H29  826 51 
826 H30  H30  H 0 1 N N N ?       ?     ?      2.167  3.599  -0.878 H30  826 52 
# 
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 
826 O01 C02  SING N N 1  
826 O01 HO1  SING N N 2  
826 C02 C03  DOUB Y N 3  
826 C02 C07  SING Y N 4  
826 C03 C04  SING Y N 5  
826 C03 HC3  SING N N 6  
826 C04 C05  DOUB Y N 7  
826 C04 HC4  SING N N 8  
826 C05 C06  SING Y N 9  
826 C05 C08  SING N N 10 
826 C06 C07  DOUB Y N 11 
826 C06 HC6  SING N N 12 
826 C07 HC7  SING N N 13 
826 C08 O09  DOUB N N 14 
826 C08 N10  SING N N 15 
826 N10 C11  SING N N 16 
826 N10 C15  SING N N 17 
826 C11 C12  SING N N 18 
826 C11 H111 SING N N 19 
826 C11 H112 SING N N 20 
826 C12 C13  SING N N 21 
826 C12 H121 SING N N 22 
826 C12 H122 SING N N 23 
826 C13 C14  DOUB Y N 24 
826 C13 C18  SING Y N 25 
826 C14 C15  SING N N 26 
826 C14 N16  SING Y N 27 
826 C15 H151 SING N N 28 
826 C15 H152 SING N N 29 
826 N16 C17  SING Y N 30 
826 N16 C23  SING N N 31 
826 C17 C18  SING Y N 32 
826 C17 C22  DOUB Y N 33 
826 C18 C19  DOUB Y N 34 
826 C19 C20  SING Y N 35 
826 C19 H19  SING N N 36 
826 C20 C21  DOUB Y N 37 
826 C20 H20  SING N N 38 
826 C21 C22  SING Y N 39 
826 C21 H21  SING N N 40 
826 C22 H22  SING N N 41 
826 C23 C24  SING N N 42 
826 C23 H231 SING N N 43 
826 C23 H232 SING N N 44 
826 C24 C25  SING Y N 45 
826 C24 C30  DOUB Y N 46 
826 C25 C26  DOUB Y N 47 
826 C25 H25  SING N N 48 
826 C26 C27  SING Y N 49 
826 C26 H26  SING N N 50 
826 C27 O28  SING N N 51 
826 C27 C29  DOUB Y N 52 
826 O28 H28  SING N N 53 
826 C29 C30  SING Y N 54 
826 C29 H29  SING N N 55 
826 C30 H30  SING N N 56 
# 
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 
826 SMILES           ACDLabs              10.04 O=C(N3CCc2c1c(cccc1)n(c2C3)Cc4ccc(O)cc4)c5ccc(O)cc5                                                                                      
826 InChI            InChI                1.02b InChI=1/C25H22N2O3/c28-19-9-5-17(6-10-19)15-27-23-4-2-1-3-21(23)22-13-14-26(16-24(22)27)25(30)18-7-11-20(29)12-8-18/h1-12,28-29H,13-16H2 
826 InChIKey         InChI                1.02b ADXYEWMDAGIULV-UHFFFAOYAK                                                                                                                
826 SMILES_CANONICAL CACTVS               3.341 Oc1ccc(Cn2c3CN(CCc3c4ccccc24)C(=O)c5ccc(O)cc5)cc1                                                                                        
826 SMILES           CACTVS               3.341 Oc1ccc(Cn2c3CN(CCc3c4ccccc24)C(=O)c5ccc(O)cc5)cc1                                                                                        
826 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c3c(n2Cc4ccc(cc4)O)CN(CC3)C(=O)c5ccc(cc5)O                                                                                    
826 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c3c(n2Cc4ccc(cc4)O)CN(CC3)C(=O)c5ccc(cc5)O                                                                                    
# 
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 
826 "SYSTEMATIC NAME" ACDLabs              10.04 4-{[9-(4-hydroxybenzyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}phenol                
826 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone 
# 
