data_760
# 
_chem_comp.id                                    760 
_chem_comp.name                                  9-(3-PHENYLMETHYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H20 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         9-N-PHENYLMETHYLAMINO-TACRINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-12-20 
_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                        288.386 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     760 
_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        1DX4 
_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 
760 C1   C1   C 0 1 N N N 31.146 64.518 9.727  2.373  -0.245 3.449  C1   760 1  
760 C2   C2   C 0 1 N N N 30.186 64.693 8.538  3.571  -0.473 2.531  C2   760 2  
760 C3   C3   C 0 1 N N N 29.824 65.993 8.563  3.585  0.632  1.469  C3   760 3  
760 C4   C4   C 0 1 N N N 31.105 66.973 8.285  2.412  0.400  0.519  C4   760 4  
760 C5   C5   C 0 1 Y N N 33.626 67.631 8.331  -0.063 0.367  0.597  C5   760 5  
760 C6   C6   C 0 1 Y N N 35.807 67.741 10.032 -2.519 0.332  0.669  C6   760 6  
760 C7   C7   C 0 1 Y N N 36.877 67.391 11.000 -3.663 0.160  1.389  C7   760 7  
760 C8   C8   C 0 1 Y N N 36.784 66.144 11.621 -3.612 -0.146 2.746  C8   760 8  
760 C9   C9   C 0 1 Y N N 35.682 65.288 11.341 -2.421 -0.281 3.391  C9   760 9  
760 N10  N10  N 0 1 Y N N 33.499 64.725 10.271 -0.036 -0.236 3.284  N10  760 10 
760 C11  C11  C 0 1 Y N N 32.623 65.261 9.637  1.108  -0.081 2.642  C11  760 11 
760 C12  C12  C 0 1 Y N N 32.570 66.548 8.840  1.132  0.220  1.291  C12  760 12 
760 C13  C13  C 0 1 Y N N 34.592 67.038 9.560  -1.276 0.200  1.302  C13  760 13 
760 C14  C14  C 0 1 Y N N 34.529 65.620 10.365 -1.220 -0.110 2.682  C14  760 14 
760 N15  N15  N 0 1 N N N 33.596 69.070 8.278  -0.066 0.671  -0.755 N15  760 15 
760 C17  C17  C 0 1 N N N 32.382 69.841 7.906  -0.214 -0.601 -1.473 C17  760 16 
760 C18  C18  C 0 1 Y N N 31.200 70.300 8.892  -0.097 -0.358 -2.956 C18  760 17 
760 C19  C19  C 0 1 Y N N 30.429 69.496 9.769  1.139  -0.421 -3.570 C19  760 18 
760 C20  C20  C 0 1 Y N N 29.437 70.047 10.489 1.247  -0.198 -4.930 C20  760 19 
760 C21  C21  C 0 1 Y N N 29.145 71.384 10.395 0.119  0.087  -5.676 C21  760 20 
760 C22  C22  C 0 1 Y N N 29.893 72.201 9.556  -1.117 0.149  -5.061 C22  760 21 
760 C23  C23  C 0 1 Y N N 30.944 71.682 8.778  -1.226 -0.077 -3.702 C23  760 22 
760 H12  2H1  H 0 1 N N N 30.631 64.833 10.664 2.264  -1.099 4.118  H12  760 23 
760 H11  1H1  H 0 1 N N N 31.292 63.430 9.924  2.540  0.654  4.041  H11  760 24 
760 H22A 2H2  H 0 0 N N N 30.613 64.363 7.562  3.482  -1.445 2.047  H22A 760 25 
760 H21A 1H2  H 0 0 N N N 29.324 63.985 8.547  4.492  -0.435 3.113  H21A 760 26 
760 H32  2H3  H 0 1 N N N 28.989 66.199 7.852  3.482  1.605  1.950  H32  760 27 
760 H31  1H3  H 0 1 N N N 29.307 66.255 9.515  4.522  0.595  0.912  H31  760 28 
760 H42  2H4  H 0 1 N N N 31.179 67.158 7.188  2.313  1.258  -0.145 H42  760 29 
760 H41  1H4  H 0 1 N N N 30.862 67.992 8.664  2.602  -0.493 -0.074 H41  760 30 
760 H6   H6   H 0 1 N N N 35.943 68.731 9.565  -2.570 0.570  -0.382 H6   760 31 
760 H7   H7   H 0 1 N N N 37.727 68.046 11.253 -4.621 0.262  0.901  H7   760 32 
760 H8   H8   H 0 1 N N N 37.574 65.837 12.326 -4.532 -0.279 3.296  H8   760 33 
760 H9   H9   H 0 1 N N N 35.722 64.337 11.898 -2.399 -0.520 4.445  H9   760 34 
760 H15  H15  H 0 1 N N N 34.348 69.368 7.657  -0.905 1.203  -0.931 H15  760 35 
760 H171 1H17 H 0 0 N N N 32.744 70.767 7.402  0.566  -1.291 -1.155 H171 760 36 
760 H172 2H17 H 0 0 N N N 31.894 69.273 7.079  -1.191 -1.031 -1.252 H172 760 37 
760 H19  H19  H 0 1 N N N 30.605 68.414 9.894  2.021  -0.645 -2.988 H19  760 38 
760 H20  H20  H 0 1 N N N 28.856 69.395 11.163 2.213  -0.247 -5.411 H20  760 39 
760 H21  H21  H 0 1 N N N 28.314 71.799 10.990 0.203  0.262  -6.738 H21  760 40 
760 H22  H22  H 0 1 N N N 29.649 73.275 9.506  -1.999 0.373  -5.643 H22  760 41 
760 H23  H23  H 0 1 N N N 31.538 72.327 8.110  -2.192 -0.028 -3.222 H23  760 42 
# 
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 
760 C1  C2   SING N N 1  
760 C1  C11  SING N N 2  
760 C1  H12  SING N N 3  
760 C1  H11  SING N N 4  
760 C2  C3   SING N N 5  
760 C2  H22A SING N N 6  
760 C2  H21A SING N N 7  
760 C3  C4   SING N N 8  
760 C3  H32  SING N N 9  
760 C3  H31  SING N N 10 
760 C4  C12  SING N N 11 
760 C4  H42  SING N N 12 
760 C4  H41  SING N N 13 
760 C5  C12  DOUB Y N 14 
760 C5  C13  SING Y N 15 
760 C5  N15  SING N N 16 
760 C6  C7   DOUB Y N 17 
760 C6  C13  SING Y N 18 
760 C6  H6   SING N N 19 
760 C7  C8   SING Y N 20 
760 C7  H7   SING N N 21 
760 C8  C9   DOUB Y N 22 
760 C8  H8   SING N N 23 
760 C9  C14  SING Y N 24 
760 C9  H9   SING N N 25 
760 N10 C11  DOUB Y N 26 
760 N10 C14  SING Y N 27 
760 C11 C12  SING Y N 28 
760 C13 C14  DOUB Y N 29 
760 N15 C17  SING N N 30 
760 N15 H15  SING N N 31 
760 C17 C18  SING N N 32 
760 C17 H171 SING N N 33 
760 C17 H172 SING N N 34 
760 C18 C19  DOUB Y N 35 
760 C18 C23  SING Y N 36 
760 C19 C20  SING Y N 37 
760 C19 H19  SING N N 38 
760 C20 C21  DOUB Y N 39 
760 C20 H20  SING N N 40 
760 C21 C22  SING Y N 41 
760 C21 H21  SING N N 42 
760 C22 C23  DOUB Y N 43 
760 C22 H22  SING N N 44 
760 C23 H23  SING N N 45 
# 
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 
760 SMILES           ACDLabs              10.04 n1c4c(c(c2c1cccc2)NCc3ccccc3)CCCC4                                                                                                    
760 InChI            InChI                1.02b InChI=1/C20H20N2/c1-2-8-15(9-3-1)14-21-20-16-10-4-6-12-18(16)22-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,21,22)/f/h21H 
760 InChIKey         InChI                1.02b JYJAEHAURXXPSD-PKSOQXRJCB                                                                                                             
760 SMILES_CANONICAL CACTVS               3.341 C1CCc2c(C1)nc3ccccc3c2NCc4ccccc4                                                                                                      
760 SMILES           CACTVS               3.341 C1CCc2c(C1)nc3ccccc3c2NCc4ccccc4                                                                                                      
760 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CNc2c3ccccc3nc4c2CCCC4                                                                                                      
760 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CNc2c3ccccc3nc4c2CCCC4                                                                                                      
# 
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 
760 "SYSTEMATIC NAME" ACDLabs              10.04 N-benzyl-1,2,3,4-tetrahydroacridin-9-amine         
760 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(phenylmethyl)-1,2,3,4-tetrahydroacridin-9-amine 
# 
